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{
"id": "mp-720809",
"created_at": "2022-09-04T14:47:04.379012Z",
"structure_string": "Co2 Mo16 H72 C16 N4 O64\n1.0\n6.933400 8.142921 0.000000\n-6.933400 8.142921 0.000000\n0.000000 2.010968 16.903844\nCo Mo H C N O\n2 16 72 16 4 64\ndirect\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.588205 0.910531 0.922207 Mo\n0.089469 0.411795 0.577793 Mo\n0.411795 0.089469 0.077793 Mo\n0.910531 0.588205 0.422207 Mo\n0.460005 0.746558 0.069864 Mo\n0.253442 0.539995 0.430136 Mo\n0.539995 0.253442 0.930136 Mo\n0.746558 0.460005 0.569864 Mo\n0.753955 0.034889 0.036805 Mo\n0.965111 0.246045 0.463195 Mo\n0.246045 0.965111 0.963195 Mo\n0.034889 0.753955 0.536805 Mo\n0.623474 0.874593 0.189713 Mo\n0.125407 0.376526 0.310287 Mo\n0.376526 0.125407 0.810287 Mo\n0.874593 0.623474 0.689713 Mo\n0.884926 0.642129 0.127661 H\n0.357871 0.115074 0.372339 H\n0.115074 0.357871 0.872339 H\n0.642129 0.884926 0.627661 H\n0.003175 0.540352 0.152091 H\n0.459648 0.996825 0.347909 H\n0.996825 0.459648 0.847909 H\n0.540352 0.003175 0.652091 H\n0.108701 0.298392 0.083078 H\n0.701608 0.891299 0.416922 H\n0.891299 0.701608 0.916922 H\n0.298392 0.108701 0.583078 H\n0.013084 0.248778 0.033056 H\n0.751222 0.986916 0.466944 H\n0.986916 0.751222 0.966944 H\n0.248778 0.013084 0.533056 H\n0.265380 0.447919 0.989620 H\n0.552081 0.734620 0.510380 H\n0.734620 0.552081 0.010380 H\n0.447919 0.265380 0.489620 H\n0.225946 0.568111 0.039182 H\n0.431889 0.774054 0.460818 H\n0.774054 0.431889 0.960818 H\n0.568111 0.225946 0.539182 H\n0.828323 0.354667 0.224845 H\n0.645333 0.171677 0.275155 H\n0.171677 0.645333 0.775155 H\n0.354667 0.828323 0.724845 H\n0.736181 0.445640 0.150225 H\n0.554360 0.263819 0.349775 H\n0.263819 0.554360 0.849775 H\n0.445640 0.736181 0.650225 H\n0.747491 0.276778 0.159403 H\n0.723222 0.252509 0.340597 H\n0.252509 0.723222 0.840597 H\n0.276778 0.747491 0.659403 H\n0.428307 0.386870 0.248962 H\n0.613130 0.571693 0.251038 H\n0.571693 0.613130 0.751038 H\n0.386870 0.428307 0.748962 H\n0.518509 0.291882 0.175522 H\n0.708118 0.481491 0.324478 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C\n0.361246 0.743781 0.691952 C\n0.511425 0.378681 0.206205 C\n0.621319 0.488575 0.293795 C\n0.488575 0.621319 0.793795 C\n0.378681 0.511425 0.706205 C\n0.821483 0.065924 0.707654 C\n0.934076 0.178517 0.792346 C\n0.178517 0.934076 0.292346 C\n0.065924 0.821483 0.207654 C\n0.951896 0.946624 0.808972 C\n0.053376 0.048104 0.691028 C\n0.048104 0.053376 0.191028 C\n0.946624 0.951896 0.308972 C\n0.628646 0.371354 0.250000 N\n0.371354 0.628646 0.750000 N\n0.940015 0.059985 0.750000 N\n0.059985 0.940015 0.250000 N\n0.965565 0.592714 0.107350 O\n0.407286 0.034435 0.392650 O\n0.034435 0.407286 0.892650 O\n0.592714 0.965565 0.607350 O\n0.328690 0.668320 0.086087 O\n0.331680 0.671310 0.413913 O\n0.671310 0.331680 0.913913 O\n0.668320 0.328690 0.586087 O\n0.023161 0.319824 0.063772 O\n0.680176 0.976839 0.436228 O\n0.976839 0.680176 0.936228 O\n0.319824 0.023161 0.563772 O\n0.538809 0.959582 0.825168 O\n0.040418 0.461191 0.674832 O\n0.461191 0.040418 0.174832 O\n0.959582 0.538809 0.325168 O\n0.191867 0.508142 0.009356 O\n0.491858 0.808133 0.490644 O\n0.808133 0.491858 0.990644 O\n0.508142 0.191867 0.509356 O\n0.872468 0.907429 0.020934 O\n0.092571 0.127532 0.479066 O\n0.127532 0.092571 0.979066 O\n0.907429 0.872468 0.520934 O\n0.605979 0.888958 0.290834 O\n0.111042 0.394021 0.209166 O\n0.394021 0.111042 0.709166 O\n0.888958 0.605979 0.790834 O\n0.830704 0.166282 0.030800 O\n0.833718 0.169296 0.469200 O\n0.169296 0.833718 0.969200 O\n0.166282 0.830704 0.530800 O\n0.590232 0.628512 0.054884 O\n0.371488 0.409768 0.445116 O\n0.409768 0.371488 0.945116 O\n0.628512 0.590232 0.554884 O\n0.418704 0.081202 0.951714 O\n0.918798 0.581296 0.548286 O\n0.581296 0.918798 0.048286 O\n0.081202 0.418704 0.451714 O\n0.715711 0.013376 0.149917 O\n0.986624 0.284289 0.350083 O\n0.284289 0.986624 0.850083 O\n0.013376 0.715711 0.649917 O\n0.682467 0.053741 0.930103 O\n0.946259 0.317533 0.569897 O\n0.317533 0.946259 0.069897 O\n0.053741 0.682467 0.430103 O\n0.446170 0.816531 0.957699 O\n0.183469 0.553830 0.542301 O\n0.553830 0.183469 0.042301 O\n0.816531 0.446170 0.457699 O\n0.747461 0.749284 0.173590 O\n0.250716 0.252539 0.326410 O\n0.252539 0.250716 0.826410 O\n0.749284 0.747461 0.673590 O\n0.482546 0.786213 0.174450 O\n0.213787 0.517454 0.325550 O\n0.517454 0.213787 0.825550 O\n0.786213 0.482546 0.674450 O\n0.712867 0.788281 0.909386 O\n0.211719 0.287133 0.590614 O\n0.287133 0.211719 0.090614 O\n0.788281 0.712867 0.409386 O\n",
"nsites": 174,
"nelements": 6,
"elements": [
"Co",
"Mo",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Co-H-Mo-N-O",
"density": 2.607872086335122,
"density_atomic": 0.09116062602902027,
"volume": 1908.718792086931,
"volume_molar": 6.606076573106133,
"formula_full": "Co2 Mo16 H72 C16 N4 O64",
"formula_reduced": "CoMo8H36C8(NO16)2",
"formula_anonymous": "AB2C8D8E32F36",
"energy": -1120.78498769,
"energy_per_atom": -6.441293032701149,
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"is_stable": null,
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"energy_uncorrected": -1020.86498769,
"band_gap": 3.2691,
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"is_magnetic": true,
"total_magnetization": 2.3121743,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:56.719000Z",
"spacegroup": 15
},
{
"id": "mp-667344",
"created_at": "2022-09-04T14:47:46.987401Z",
"structure_string": "Rb18 Nb30 P12 O114\n1.0\n18.622291 -6.607866 0.000000\n18.622291 6.607866 0.000000\n16.277580 0.000000 11.202410\nRb Nb P O\n18 30 12 114\ndirect\n0.681381 0.328564 0.026270 Rb\n0.077357 0.750000 0.422643 Rb\n0.473730 0.171436 0.818619 Rb\n0.922643 0.250000 0.577357 Rb\n0.181381 0.526270 0.828564 Rb\n0.250000 0.577357 0.922643 Rb\n0.171436 0.818619 0.473730 Rb\n0.973730 0.318619 0.671436 Rb\n0.328564 0.026270 0.681381 Rb\n0.818619 0.473730 0.171436 Rb\n0.526270 0.828564 0.181381 Rb\n0.026270 0.681381 0.328564 Rb\n0.828564 0.181381 0.526270 Rb\n0.577357 0.922643 0.250000 Rb\n0.671436 0.973730 0.318619 Rb\n0.422643 0.077357 0.750000 Rb\n0.318619 0.671436 0.973730 Rb\n0.750000 0.422643 0.077357 Rb\n0.267277 0.132707 0.454862 Nb\n0.275854 0.466238 0.594946 Nb\n0.466238 0.594946 0.275854 Nb\n0.033762 0.224146 0.905054 Nb\n0.594946 0.275854 0.466238 Nb\n0.533762 0.405054 0.724146 Nb\n0.724146 0.533762 0.405054 Nb\n0.224146 0.905054 0.033762 Nb\n0.775854 0.094946 0.966238 Nb\n0.454862 0.267277 0.132707 Nb\n0.954862 0.632707 0.767277 Nb\n0.340771 0.340771 0.340771 Nb\n0.867293 0.545138 0.732723 Nb\n0.500000 0.500000 0.500000 Nb\n0.159229 0.159229 0.159229 Nb\n0.367293 0.232723 0.045138 Nb\n0.045138 0.367293 0.232723 Nb\n0.132707 0.454862 0.267277 Nb\n0.732723 0.867293 0.545138 Nb\n0.840771 0.840771 0.840771 Nb\n0.094946 0.966238 0.775854 Nb\n0.545138 0.732723 0.867293 Nb\n0.767277 0.954862 0.632707 Nb\n0.232723 0.045138 0.367293 Nb\n0.966238 0.775854 0.094946 Nb\n0.905054 0.033762 0.224146 Nb\n0.659229 0.659229 0.659229 Nb\n0.000000 0.000000 0.000000 Nb\n0.632707 0.767277 0.954862 Nb\n0.405054 0.724146 0.533762 Nb\n0.401192 0.836945 0.615963 P\n0.336945 0.901192 0.115963 P\n0.163055 0.384037 0.598808 P\n0.884037 0.663055 0.098808 P\n0.901192 0.115963 0.336945 P\n0.115963 0.336945 0.901192 P\n0.663055 0.098808 0.884037 P\n0.836945 0.615963 0.401192 P\n0.615963 0.401192 0.836945 P\n0.384037 0.598808 0.163055 P\n0.098808 0.884037 0.663055 P\n0.598808 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O\n0.659725 0.217758 0.767877 O\n0.853319 0.102090 0.983330 O\n0.462910 0.899029 0.022984 O\n0.203027 0.439826 0.583562 O\n0.348788 0.876311 0.409403 O\n0.407300 0.148172 0.288407 O\n0.711593 0.592700 0.851828 O\n0.053354 0.297107 0.184512 O\n0.852925 0.747732 0.996554 O\n0.022984 0.462910 0.899029 O\n0.926717 0.183193 0.070643 O\n0.416438 0.796973 0.560174 O\n0.840275 0.732123 0.282242 O\n0.907300 0.788407 0.648172 O\n0.750000 0.939348 0.560652 O\n",
"nsites": 174,
"nelements": 4,
"elements": [
"Rb",
"Nb",
"P",
"O"
],
"chemical_system": "Nb-O-P-Rb",
"density": 3.9277399214724156,
"density_atomic": 0.0631122194113936,
"volume": 2756.993837687602,
"volume_molar": 9.541956876440997,
"formula_full": "Rb18 Nb30 P12 O114",
"formula_reduced": "Rb3Nb5P2O19",
"formula_anonymous": "A2B3C5D19",
"energy": -1458.60265089,
"energy_per_atom": -8.382773855689654,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1380.28465089,
"band_gap": 2.7304,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0112226,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:20.283000Z",
"spacegroup": 167
},
{
"id": "mp-680547",
"created_at": "2022-09-04T14:46:06.227549Z",
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0.368778 O\n0.660944 0.482195 0.516291 O\n0.659695 0.167759 0.712383 O\n0.179096 0.520372 0.765303 O\n0.485590 0.815295 0.123453 O\n0.494708 0.676079 0.368778 O\n0.505292 0.181371 0.631222 O\n0.175032 0.507788 0.206458 O\n0.000790 0.160644 0.220516 O\n0.161209 0.159032 0.140264 O\n0.479628 0.658724 0.765303 O\n0.327748 0.505209 0.848397 O\n0.183403 0.676801 0.010849 O\n0.658724 0.479628 0.234697 O\n0.506602 0.323199 0.989151 O\n0.657212 0.490831 0.070726 O\n0.160644 0.000790 0.779484 O\n0.493398 0.816597 0.010849 O\n0.490831 0.657212 0.929274 O\n0.007313 0.157750 0.057726 O\n0.820904 0.341276 0.234697 O\n0.182683 0.508867 0.649919 O\n0.491133 0.673816 0.649919 O\n0.007939 0.847628 0.418205 O\n0.841668 0.841668 0.500000 O\n0.177461 0.672252 0.848397 O\n0.323921 0.818629 0.368778 O\n0.159032 0.161209 0.859736 O\n0.514410 0.329704 0.876547 O\n0.326184 0.817317 0.649919 O\n0.492212 0.667244 0.206458 O\n0.505209 0.327748 0.151603 O\n0.006867 0.848414 0.697481 O\n0.818629 0.323921 0.631222 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"updated_at": "2021-11-28T01:37:25.397000Z",
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},
{
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"updated_at": "2021-11-28T01:37:10.200000Z",
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},
{
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{
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"nelements": 3,
"elements": [
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],
"chemical_system": "Bi-O-Ru",
"density": 8.726296698710428,
"density_atomic": 0.07827620693972938,
"volume": 2222.897695259754,
"volume_molar": 7.693449894214842,
"formula_full": "Bi32 Ru32 O110",
"formula_reduced": "Bi16Ru16O55",
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"energy": -1231.84426433,
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"total_magnetization": 0.145826,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.701000Z",
"spacegroup": 166
},
{
"id": "mp-1208787",
"created_at": "2022-09-04T14:44:06.659883Z",
"structure_string": "Ti6 C140 Cl26\n1.0\n10.365653 -0.004700 0.163273\n2.536484 13.752245 0.925974\n-0.011381 0.016691 16.904443\nTi C Cl\n6 140 26\ndirect\n0.071832 0.770939 0.131318 Ti\n0.928168 0.229061 0.868682 Ti\n0.073657 0.784572 0.363122 Ti\n0.926343 0.215428 0.636878 Ti\n0.188724 0.343141 0.736919 Ti\n0.811276 0.656859 0.263082 Ti\n0.264366 0.053596 0.139269 C\n0.735634 0.946404 0.860731 C\n0.401232 0.217835 0.494611 C\n0.598768 0.782165 0.505389 C\n0.148623 0.217657 0.095519 C\n0.851377 0.782343 0.904481 C\n0.470166 0.187281 0.009859 C\n0.529834 0.812719 0.990141 C\n0.175486 0.436931 0.197579 C\n0.824514 0.563069 0.802421 C\n0.779682 0.197225 0.206292 C\n0.220318 0.802775 0.793708 C\n0.588574 0.285508 0.465071 C\n0.411426 0.714492 0.534929 C\n0.741887 0.303619 0.203549 C\n0.258113 0.696381 0.796451 C\n0.522872 0.464436 0.221819 C\n0.477128 0.535564 0.778181 C\n0.695845 0.048924 0.375861 C\n0.304155 0.951076 0.624139 C\n0.563133 0.431608 0.145739 C\n0.436867 0.568392 0.854261 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C\n0.681425 0.015761 0.232824 C\n0.318575 0.984239 0.767176 C\n0.741828 0.055353 0.294783 C\n0.258172 0.944647 0.705217 C\n0.436667 0.024893 0.748180 C\n0.563333 0.975107 0.251820 C\n0.147296 0.405561 0.276366 C\n0.852704 0.594439 0.723634 C\n0.564870 0.424961 0.366504 C\n0.435130 0.575039 0.633496 C\n0.170953 0.103545 0.295127 C\n0.829047 0.896455 0.704873 C\n0.774954 0.194141 0.354658 C\n0.225046 0.805859 0.645342 C\n0.519323 0.347716 0.036268 C\n0.480677 0.652284 0.963732 C\n0.449363 0.309518 0.482203 C\n0.550637 0.690482 0.517797 C\n0.334946 0.451331 0.100995 C\n0.665054 0.548669 0.899005 C\n0.338673 0.476547 0.318679 C\n0.661327 0.523453 0.681321 C\n0.078586 0.261640 0.223036 C\n0.921414 0.738360 0.776964 C\n0.695775 0.057499 0.154817 C\n0.304225 0.942501 0.845183 C\n0.671762 0.352301 0.136724 C\n0.328238 0.647699 0.863276 C\n0.381801 0.488568 0.239125 C\n0.618199 0.511432 0.760875 C\n0.430616 0.448326 0.383048 C\n0.569384 0.551674 0.616952 C\n0.491586 0.041080 0.462006 C\n0.508414 0.958920 0.537994 C\n0.275736 0.211060 0.467144 C\n0.724264 0.788940 0.532856 C\n0.353489 0.146470 0.028801 C\n0.646511 0.853530 0.971199 C\n0.244476 0.225975 0.037476 C\n0.755524 0.774025 0.962524 C\n0.718410 0.349791 0.276547 C\n0.281590 0.650209 0.723453 C\n0.255564 0.124648 0.429488 C\n0.744436 0.875352 0.570512 C\n0.600938 0.054566 0.093685 C\n0.399062 0.945434 0.906315 C\n0.433195 0.292549 0.006934 C\n0.566805 0.707451 0.993066 C\n0.671373 0.997636 0.790962 C\n0.328627 0.002364 0.209038 C\n0.281727 0.023821 0.286141 C\n0.718273 0.976179 0.713859 C\n0.036826 0.915371 0.432829 Cl\n0.963174 0.084629 0.567171 Cl\n0.154447 0.448573 0.630622 Cl\n0.845553 0.551427 0.369378 Cl\n0.160492 0.454652 0.826804 Cl\n0.839508 0.545348 0.173196 Cl\n0.290636 0.764944 0.347356 Cl\n0.709364 0.235056 0.652644 Cl\n0.045339 0.889907 0.237227 Cl\n0.954661 0.110093 0.762773 Cl\n0.064914 0.658050 0.258933 Cl\n0.935086 0.341950 0.741067 Cl\n0.404547 0.302174 0.735225 Cl\n0.595453 0.697826 0.264775 Cl\n0.036129 0.891850 0.039689 Cl\n0.963871 0.108150 0.960311 Cl\n0.081025 0.666312 0.459181 Cl\n0.918975 0.333688 0.540819 Cl\n0.171728 0.216987 0.845459 Cl\n0.828272 0.783013 0.154541 Cl\n0.069268 0.646757 0.055651 Cl\n0.930732 0.353243 0.944349 Cl\n0.289178 0.750186 0.142798 Cl\n0.710822 0.249814 0.857202 Cl\n0.167794 0.208586 0.650614 Cl\n0.832206 0.791414 0.349386 Cl\n",
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"elements": [
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],
"chemical_system": "C-Cl-Ti",
"density": 1.9917477085735578,
"density_atomic": 0.0713746525985041,
"volume": 2409.8190847601386,
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"formula_full": "Ti6 C140 Cl26",
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"formula_anonymous": "A3B13C70",
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"updated_at": "2021-11-28T01:36:29.503000Z",
"spacegroup": 2
}
]
}