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{
"id": "mp-1203992",
"created_at": "2022-09-04T14:48:20.318646Z",
"structure_string": "Tb4 H8 C8 S4 N4 O36\n1.0\n8.726311 0.000000 0.000000\n0.000000 6.642055 0.000000\n0.000000 6.125172 14.219066\nTb H C S N O\n4 8 8 4 4 36\ndirect\n0.734597 0.331214 0.416748 Tb\n0.765403 0.331214 0.916748 Tb\n0.265403 0.668786 0.583252 Tb\n0.234597 0.668786 0.083252 Tb\n0.894771 0.195667 0.596504 H\n0.605229 0.195667 0.096504 H\n0.105229 0.804333 0.403496 H\n0.394771 0.804333 0.903496 H\n0.037334 0.248889 0.531123 H\n0.462666 0.248889 0.031123 H\n0.962666 0.751111 0.468877 H\n0.537334 0.751111 0.968877 H\n0.025138 0.613790 0.272973 C\n0.474862 0.613790 0.772973 C\n0.974862 0.386210 0.727027 C\n0.525138 0.386210 0.227027 C\n0.020049 0.338724 0.263974 C\n0.479951 0.338724 0.763974 C\n0.979951 0.661276 0.736026 C\n0.520049 0.661276 0.236026 C\n0.334073 0.267691 0.472928 S\n0.165927 0.267691 0.972928 S\n0.665927 0.732309 0.527072 S\n0.834073 0.732309 0.027072 S\n0.829851 0.051553 0.181183 N\n0.670149 0.051553 0.681183 N\n0.170149 0.948447 0.818817 N\n0.329851 0.948447 0.318817 N\n0.504380 0.276731 0.483316 O\n0.995620 0.276731 0.983316 O\n0.495620 0.723269 0.516684 O\n0.004380 0.723269 0.016684 O\n0.259404 0.414895 0.513257 O\n0.240596 0.414895 0.013257 O\n0.740596 0.585105 0.486743 O\n0.759404 0.585105 0.986743 O\n0.291398 0.335518 0.374159 O\n0.208602 0.335518 0.874159 O\n0.708602 0.664482 0.625841 O\n0.791398 0.664482 0.125841 O\n0.280058 0.041156 0.530888 O\n0.219942 0.041156 0.030888 O\n0.719942 0.958844 0.469112 O\n0.780058 0.958844 0.969112 O\n0.939302 0.610852 0.336446 O\n0.560698 0.610852 0.836446 O\n0.060698 0.389148 0.663554 O\n0.439302 0.389148 0.163554 O\n0.932960 0.218799 0.324159 O\n0.567040 0.218799 0.824159 O\n0.067040 0.781201 0.675841 O\n0.432960 0.781201 0.175841 O\n0.104700 0.343474 0.200103 O\n0.395300 0.343474 0.700103 O\n0.895300 0.656526 0.799897 O\n0.604700 0.656526 0.299897 O\n0.114090 0.735382 0.214765 O\n0.385910 0.735382 0.714765 O\n0.885910 0.264618 0.785235 O\n0.614090 0.264618 0.285235 O\n0.928182 0.210686 0.534178 O\n0.571818 0.210686 0.034178 O\n0.071818 0.789314 0.465822 O\n0.428182 0.789314 0.965822 O\n",
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"formula_full": "Tb4 H8 C8 S4 N4 O36",
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"updated_at": "2021-11-28T01:38:43.216000Z",
"spacegroup": 14
},
{
"id": "mp-772636",
"created_at": "2022-09-04T14:48:20.515621Z",
"structure_string": "Na2 Li10 Fe4 P4 C4 O28\n1.0\n6.535819 0.000000 0.000000\n0.123896 8.568154 0.000000\n0.014720 0.735574 10.088602\nNa Li Fe P C O\n2 10 4 4 4 28\ndirect\n0.500071 0.744053 0.371718 Na\n0.499929 0.255947 0.628282 Na\n0.765627 0.908471 0.121773 Li\n0.770560 0.913181 0.625969 Li\n0.977274 0.723025 0.377752 Li\n0.976070 0.723459 0.877439 Li\n0.517363 0.728451 0.874379 Li\n0.482637 0.271549 0.125621 Li\n0.023930 0.276541 0.122561 Li\n0.022726 0.276975 0.622248 Li\n0.229440 0.086819 0.374031 Li\n0.234373 0.091529 0.878227 Li\n0.246839 0.663581 0.103800 Fe\n0.244664 0.658461 0.608691 Fe\n0.755336 0.341539 0.391309 Fe\n0.753161 0.336419 0.896200 Fe\n0.752687 0.588827 0.141918 P\n0.755178 0.589779 0.645796 P\n0.244822 0.410221 0.354204 P\n0.247313 0.411173 0.858082 P\n0.247011 0.966470 0.141588 C\n0.239787 0.959000 0.647079 C\n0.760213 0.041000 0.352921 C\n0.752989 0.033530 0.858412 C\n0.778533 0.897733 0.321581 O\n0.745767 0.888107 0.830762 O\n0.247178 0.925565 0.020579 O\n0.250794 0.923834 0.524323 O\n0.238488 0.857592 0.238678 O\n0.246440 0.846519 0.741926 O\n0.933243 0.689579 0.082814 O\n0.560282 0.690671 0.099394 O\n0.930361 0.701497 0.594664 O\n0.556761 0.679710 0.600111 O\n0.770742 0.571563 0.295798 O\n0.225122 0.572168 0.410940 O\n0.758493 0.569668 0.800961 O\n0.253719 0.576338 0.910053 O\n0.746281 0.423662 0.089947 O\n0.241507 0.430332 0.199039 O\n0.774878 0.427832 0.589060 O\n0.229258 0.428437 0.704202 O\n0.443239 0.320290 0.399889 O\n0.069639 0.298503 0.405336 O\n0.439718 0.309329 0.900606 O\n0.066757 0.310421 0.917186 O\n0.753560 0.153481 0.258074 O\n0.761512 0.142408 0.761322 O\n0.749206 0.076166 0.475677 O\n0.752822 0.074435 0.979421 O\n0.254233 0.111893 0.169238 O\n0.221467 0.102267 0.678419 O\n",
"nsites": 52,
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"elements": [
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],
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"density_atomic": 0.09204179382343125,
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"formula_full": "Na2 Li10 Fe4 P4 C4 O28",
"formula_reduced": "NaLi5Fe2P2(CO7)2",
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"energy": -373.64441225,
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"spacegroup": 2
},
{
"id": "mp-1236558",
"created_at": "2022-09-04T14:48:20.515534Z",
"structure_string": "K2 Ba1 Li1 Co1 N6 O12\n1.0\n6.732388 0.601235 -4.327175\n-1.628038 6.560185 -4.327175\n-0.324283 -0.454970 8.227719\nK Ba Li Co N O\n2 1 1 1 6 12\ndirect\n0.286877 0.786877 0.500000 K\n0.786878 0.286878 0.500000 K\n0.582468 0.582468 0.000000 Ba\n0.333066 0.333066 0.000000 Li\n0.989303 0.989303 0.000000 Co\n0.180194 0.799548 0.000000 N\n0.799549 0.180195 0.000001 N\n0.202993 0.202994 0.427487 N\n0.775506 0.775506 0.572513 N\n0.145055 0.145056 0.999999 N\n0.836623 0.836623 0.000000 N\n0.638470 0.147027 0.803391 O\n0.835079 0.343637 0.196610 O\n0.147027 0.638470 0.803391 O\n0.343636 0.835079 0.196609 O\n0.309308 0.095969 0.000001 O\n0.618909 0.618910 0.413860 O\n0.887626 0.671046 0.000000 O\n0.671047 0.887626 0.000000 O\n0.829307 0.829307 0.489958 O\n0.339348 0.339348 0.510042 O\n0.205049 0.205050 0.586140 O\n0.095968 0.309307 0.000000 O\n",
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"elements": [
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],
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"volume": 346.61538917875316,
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"formula_full": "K2 Ba1 Li1 Co1 N6 O12",
"formula_reduced": "K2BaLiCo(NO2)6",
"formula_anonymous": "ABCD2E6F12",
"energy": -147.84958451,
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{
"id": "mp-776611",
"created_at": "2022-09-04T14:48:23.658086Z",
"structure_string": "Li4 Mn2 Nb1 Ni3 P6 O24\n1.0\n8.548657 0.000000 0.000000\n4.011861 7.652860 0.000000\n4.001941 2.479845 7.259313\nLi Mn Nb Ni P O\n4 2 1 3 6 24\ndirect\n0.256368 0.645513 0.850345 Li\n0.694814 0.356315 0.159734 Li\n0.359252 0.157027 0.694845 Li\n0.158112 0.690958 0.359883 Li\n0.985271 0.003035 0.999922 Mn\n0.513322 0.500648 0.496138 Mn\n0.146687 0.148611 0.152174 Nb\n0.857477 0.852975 0.851169 Ni\n0.643600 0.649037 0.646176 Ni\n0.352932 0.347226 0.350164 Ni\n0.946913 0.558513 0.255227 P\n0.559199 0.250932 0.947764 P\n0.252016 0.949322 0.558926 P\n0.748076 0.043459 0.460338 P\n0.451226 0.746149 0.042588 P\n0.053408 0.462132 0.750350 P\n0.884549 0.505926 0.705098 O\n0.691066 0.891020 0.484392 O\n0.942231 0.738996 0.089425 O\n0.450754 0.696440 0.895086 O\n0.990929 0.394114 0.191565 O\n0.758258 0.567669 0.407162 O\n0.746882 0.098845 0.919100 O\n0.542641 0.416325 0.768657 O\n0.823284 0.008606 0.603844 O\n0.402333 0.756876 0.568883 O\n0.896029 0.084571 0.254873 O\n0.609796 0.810944 0.989079 O\n0.395480 0.179938 0.999136 O\n0.101242 0.923189 0.750588 O\n0.588440 0.237734 0.442417 O\n0.183669 0.993140 0.399001 O\n0.444484 0.584158 0.233998 O\n0.249963 0.896751 0.091529 O\n0.243021 0.437535 0.587276 O\n0.046111 0.601313 0.816710 O\n0.529129 0.307112 0.105475 O\n0.083127 0.257825 0.900275 O\n0.312879 0.105118 0.525495 O\n0.105028 0.521004 0.318192 O\n",
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"elements": [
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"formula_full": "Li4 Mn2 Nb1 Ni3 P6 O24",
"formula_reduced": "Li4Mn2NbNi3(PO4)6",
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{
"id": "mp-1354033",
"created_at": "2022-09-04T14:48:23.851036Z",
"structure_string": "Li4 Mn3 Co1 Cu2 P6 O24\n1.0\n8.266728 0.000000 0.000000\n-3.741153 7.612129 0.000000\n-0.444597 -4.836524 7.508301\nLi Mn Co Cu P O\n4 3 1 2 6 24\ndirect\n0.100623 0.352671 0.133277 Li\n0.921725 0.655916 0.847011 Li\n0.141390 0.842984 0.206938 Li\n0.487822 0.239498 0.657270 Li\n0.290761 0.355506 0.354555 Mn\n0.698829 0.139723 0.156706 Mn\n0.696183 0.651957 0.656193 Mn\n0.311991 0.856747 0.841984 Co\n0.000209 0.999939 0.983844 Cu\n0.994438 0.494785 0.510224 Cu\n0.190994 0.445840 0.749438 P\n0.525988 0.753383 0.048028 P\n0.793617 0.068478 0.458319 P\n0.207010 0.950624 0.539172 P\n0.469023 0.248641 0.966541 P\n0.807031 0.540894 0.245410 P\n0.651657 0.697463 0.899837 O\n0.813437 0.903264 0.500649 O\n0.417329 0.479201 0.673943 O\n0.034715 0.259453 0.919651 O\n0.169430 0.604531 0.808874 O\n0.135407 0.421372 0.605772 O\n0.696642 0.914193 0.068874 O\n0.351139 0.590773 0.233114 O\n0.414541 0.979608 0.387297 O\n0.988388 0.267680 0.415276 O\n0.184674 0.940960 0.722827 O\n0.585597 0.187761 0.025949 O\n0.390405 0.814070 0.015616 O\n0.823752 0.081686 0.270715 O\n0.020801 0.750467 0.575419 O\n0.593036 0.055824 0.605562 O\n0.646750 0.399179 0.775686 O\n0.303507 0.082456 0.941327 O\n0.864378 0.574248 0.390125 O\n0.862087 0.401507 0.172273 O\n0.957728 0.736489 0.090172 O\n0.569504 0.466654 0.324987 O\n0.174173 0.108108 0.494545 O\n0.336284 0.308466 0.103597 O\n",
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"formula_full": "Li4 Mn3 Co1 Cu2 P6 O24",
"formula_reduced": "Li4Mn3CoCu2(PO4)6",
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{
"id": "mp-1203632",
"created_at": "2022-09-04T14:41:28.572771Z",
"structure_string": "Na4 V4 Cu2 H8 O12 F12\n1.0\n0.000000 -5.365853 0.000000\n-8.314949 0.000000 0.021594\n-0.093617 0.000000 -10.435748\nNa V Cu H O F\n4 4 2 8 12 12\ndirect\n0.550372 0.549102 0.337402 Na\n0.050372 0.450898 0.162598 Na\n0.449628 0.450898 0.662598 Na\n0.949628 0.549102 0.837402 Na\n0.951392 0.288740 0.504263 V\n0.451392 0.711260 0.995737 V\n0.048608 0.711260 0.495737 V\n0.548608 0.288740 0.004263 V\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.558091 0.155990 0.286959 H\n0.058091 0.844010 0.213041 H\n0.441909 0.844010 0.713041 H\n0.941909 0.155990 0.786959 H\n0.441819 0.988611 0.261247 H\n0.941819 0.011389 0.238753 H\n0.558181 0.011389 0.738753 H\n0.058181 0.988611 0.761247 H\n0.140839 0.142077 0.466089 O\n0.640839 0.857923 0.033911 O\n0.859161 0.857923 0.533911 O\n0.359161 0.142077 0.966089 O\n0.672586 0.198973 0.544784 O\n0.172586 0.801027 0.955216 O\n0.327414 0.801027 0.455216 O\n0.827414 0.198973 0.044784 O\n0.579737 0.040752 0.307886 O\n0.079737 0.959248 0.192114 O\n0.420263 0.959248 0.692114 O\n0.920263 0.040752 0.807886 O\n0.219733 0.471646 0.465170 F\n0.719733 0.528354 0.034830 F\n0.780267 0.528354 0.534830 F\n0.280267 0.471646 0.965170 F\n0.064269 0.320485 0.676435 F\n0.564269 0.679515 0.823565 F\n0.935731 0.679515 0.323565 F\n0.435731 0.320485 0.176435 F\n0.850698 0.340114 0.334190 F\n0.350698 0.659886 0.165810 F\n0.149302 0.659886 0.665810 F\n0.649302 0.340114 0.834190 F\n",
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{
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"elements": [
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],
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"density_atomic": 0.11070216894762712,
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"volume_molar": 5.439948302050936,
"formula_full": "Co4 H84 C8 N24 Cl8 O20",
"formula_reduced": "CoH21C2N6Cl2O5",
"formula_anonymous": "AB2C2D5E6F21",
"energy": -822.94368905,
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"updated_at": "2021-11-28T01:35:28.149000Z",
"spacegroup": 19
},
{
"id": "mp-1198199",
"created_at": "2022-09-04T14:42:13.382742Z",
"structure_string": "Na4 V4 Ni2 H8 O12 F12\n1.0\n8.330764 0.000000 0.000000\n0.000000 5.330516 0.000000\n-0.228968 0.000000 10.635415\nNa V Ni H O F\n4 4 2 8 12 12\ndirect\n0.462370 0.950626 0.835862 Na\n0.537630 0.450626 0.664138 Na\n0.537630 0.049374 0.164138 Na\n0.462370 0.549374 0.335862 Na\n0.711050 0.528928 0.008242 V\n0.288950 0.028928 0.491758 V\n0.288950 0.471072 0.991758 V\n0.711050 0.971072 0.508242 V\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.841185 0.938020 0.786304 H\n0.158815 0.438020 0.713696 H\n0.158815 0.061980 0.213696 H\n0.841185 0.561980 0.286304 H\n0.004711 0.068210 0.761643 H\n0.995289 0.568210 0.738357 H\n0.995289 0.931790 0.238357 H\n0.004711 0.431790 0.261643 H\n0.956302 0.928352 0.808415 O\n0.043698 0.428352 0.691585 O\n0.043698 0.071648 0.191585 O\n0.956302 0.571648 0.308415 O\n0.854203 0.317283 0.986924 O\n0.145797 0.817283 0.513076 O\n0.145797 0.682717 0.013076 O\n0.854203 0.182717 0.486924 O\n0.804353 0.800099 0.046085 O\n0.195647 0.300099 0.453915 O\n0.195647 0.199901 0.953915 O\n0.804353 0.699901 0.546085 O\n0.520585 0.274483 0.970221 F\n0.479415 0.774483 0.529779 F\n0.479415 0.725517 0.029779 F\n0.520585 0.225517 0.470221 F\n0.669433 0.620070 0.837906 F\n0.330567 0.120070 0.662094 F\n0.330567 0.379930 0.162094 F\n0.669433 0.879930 0.337906 F\n0.666519 0.436985 0.179165 F\n0.333481 0.936985 0.320835 F\n0.333481 0.563015 0.820835 F\n0.666519 0.063015 0.679165 F\n",
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}
]
}