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{
"id": "mp-1199041",
"created_at": "2022-09-04T14:39:09.729457Z",
"structure_string": "Mg4 H24 C4 O24\n1.0\n5.439956 0.000000 0.000000\n0.000000 7.796276 0.000000\n0.000000 7.692323 12.170623\nMg H C O\n4 24 4 24\ndirect\n0.911039 0.401716 0.850809 Mg\n0.588961 0.401716 0.350809 Mg\n0.088961 0.598284 0.149191 Mg\n0.411039 0.598284 0.649191 Mg\n0.829022 0.678565 0.908762 H\n0.670978 0.678565 0.408762 H\n0.170978 0.321435 0.091238 H\n0.329022 0.321435 0.591238 H\n0.063713 0.745431 0.836621 H\n0.436287 0.745431 0.336621 H\n0.936287 0.254569 0.163379 H\n0.563713 0.254569 0.663379 H\n0.846653 0.997718 0.914263 H\n0.653347 0.997718 0.414263 H\n0.153347 0.002282 0.085737 H\n0.346653 0.002282 0.585737 H\n0.888100 0.133675 0.784922 H\n0.611900 0.133675 0.284922 H\n0.111900 0.866325 0.215078 H\n0.388100 0.866325 0.715078 H\n0.698505 0.985306 0.182067 H\n0.801495 0.985306 0.682067 H\n0.301495 0.014694 0.817933 H\n0.198505 0.014694 0.317933 H\n0.614442 0.199379 0.082647 H\n0.885558 0.199379 0.582647 H\n0.385558 0.800621 0.917353 H\n0.114442 0.800621 0.417353 H\n0.862052 0.654424 0.589418 C\n0.637948 0.654424 0.089418 C\n0.137948 0.345576 0.410582 C\n0.362052 0.345576 0.910582 C\n0.904312 0.674990 0.847060 O\n0.595688 0.674990 0.347060 O\n0.095688 0.325010 0.152940 O\n0.404312 0.325010 0.652940 O\n0.906998 0.131347 0.853860 O\n0.593002 0.131347 0.353860 O\n0.093002 0.868653 0.146140 O\n0.406998 0.868653 0.646140 O\n0.588740 0.320503 0.940417 O\n0.911260 0.320503 0.440417 O\n0.411260 0.679497 0.059583 O\n0.088740 0.679497 0.559583 O\n0.793841 0.550031 0.692201 O\n0.706159 0.550031 0.192201 O\n0.206159 0.449969 0.307799 O\n0.293841 0.449969 0.807799 O\n0.183627 0.269660 0.982081 O\n0.316373 0.269660 0.482081 O\n0.816373 0.730340 0.017919 O\n0.683627 0.730340 0.517919 O\n0.657310 0.123126 0.162607 O\n0.842690 0.123126 0.662607 O\n0.342690 0.876874 0.837393 O\n0.157310 0.876874 0.337393 O\n",
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"formula_full": "Mg4 H24 C4 O24",
"formula_reduced": "MgH6CO6",
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"updated_at": "2021-11-28T01:34:37.547000Z",
"spacegroup": 14
},
{
"id": "mp-1189636",
"created_at": "2022-09-04T14:39:09.733485Z",
"structure_string": "Nd2 Mg2 Ni8 H8\n1.0\n5.051578 0.000000 0.000000\n0.000000 5.470010 0.000000\n0.000000 0.000000 7.329205\nNd Mg Ni H\n2 2 8 8\ndirect\n0.500000 0.701699 0.501574 Nd\n0.000000 0.298301 0.001574 Nd\n0.500000 0.181739 0.723345 Mg\n0.000000 0.818261 0.223345 Mg\n0.500000 0.550941 0.121999 Ni\n0.000000 0.449059 0.621999 Ni\n0.500000 0.007019 0.104088 Ni\n0.000000 0.992981 0.604088 Ni\n0.255957 0.771312 0.879044 Ni\n0.744043 0.771312 0.879044 Ni\n0.244043 0.228688 0.379044 Ni\n0.755957 0.228688 0.379044 Ni\n0.248446 0.490274 0.257773 H\n0.751554 0.490274 0.257773 H\n0.251554 0.509726 0.757773 H\n0.748446 0.509726 0.757773 H\n0.500000 0.278662 0.011500 H\n0.000000 0.721338 0.511500 H\n0.500000 0.061684 0.324162 H\n0.000000 0.938316 0.824162 H\n",
"nsites": 20,
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"elements": [
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"H"
],
"chemical_system": "H-Mg-Nd-Ni",
"density": 6.680012531197696,
"density_atomic": 0.09875473841697724,
"volume": 202.52192776363768,
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"formula_full": "Nd2 Mg2 Ni8 H8",
"formula_reduced": "NdMg(NiH)4",
"formula_anonymous": "ABC4D4",
"energy": -93.15458035999998,
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"updated_at": "2021-11-28T01:34:27.029000Z",
"spacegroup": 31
},
{
"id": "mp-720112",
"created_at": "2022-09-04T14:39:09.734758Z",
"structure_string": "Sr5 Al10 Si14 O48\n1.0\n7.259466 0.000000 0.000000\n-1.831267 7.565580 0.000000\n-0.148583 -3.663855 19.767125\nSr Al Si O\n5 10 14 48\ndirect\n0.366566 0.508477 0.753270 Sr\n0.694719 0.843041 0.419390 Sr\n0.936356 0.812933 0.915216 Sr\n0.277591 0.177032 0.564174 Sr\n0.594675 0.462632 0.245110 Sr\n0.822273 0.429067 0.394517 Al\n0.609986 0.573489 0.612054 Al\n0.867074 0.390123 0.809560 Al\n0.850251 0.240140 0.940707 Al\n0.064241 0.099153 0.720611 Al\n0.265691 0.026016 0.395662 Al\n0.157140 0.567481 0.608377 Al\n0.376291 0.428999 0.392662 Al\n0.507101 0.896022 0.269579 Al\n0.720279 0.754908 0.060732 Al\n0.509671 0.101024 0.728370 Si\n0.289473 0.250138 0.943062 Si\n0.497234 0.961464 0.860226 Si\n0.409571 0.649481 0.939223 Si\n0.804371 0.278814 0.526336 Si\n0.752189 0.968743 0.603330 Si\n0.952974 0.905071 0.273449 Si\n0.163305 0.768292 0.063103 Si\n0.156035 0.611983 0.190471 Si\n0.063658 0.304754 0.267689 Si\n0.921321 0.703980 0.734363 Si\n0.177894 0.719740 0.476608 Si\n0.598176 0.353093 0.062560 Si\n0.510036 0.043810 0.140421 Si\n0.312434 0.146189 0.705119 O\n0.357324 0.082864 0.895570 O\n0.248277 0.710780 0.987833 O\n0.366994 0.503585 0.627493 O\n0.618129 0.500003 0.373545 O\n0.410610 0.747115 0.870810 O\n0.344344 0.432939 0.907423 O\n0.476381 0.944241 0.777452 O\n0.646228 0.373225 0.564144 O\n0.599420 0.025047 0.658196 O\n0.710864 0.027681 0.892989 O\n0.619298 0.711748 0.975447 O\n0.961024 0.800176 0.041402 O\n0.738341 0.062447 0.535560 O\n0.688734 0.756942 0.571587 O\n0.796820 0.260946 0.444684 O\n0.015094 0.736200 0.224971 O\n0.894279 0.361495 0.312271 O\n0.710952 0.630557 0.695451 O\n0.636562 0.288269 0.770522 O\n0.015764 0.361134 0.562738 O\n0.967320 0.045535 0.636017 O\n0.074367 0.404042 0.200782 O\n0.008458 0.085728 0.239177 O\n0.149134 0.611436 0.108466 O\n0.868604 0.413978 0.896932 O\n0.978513 0.919894 0.761286 O\n0.908783 0.621696 0.804409 O\n0.042020 0.945351 0.350174 O\n0.967031 0.628569 0.440366 O\n0.370516 0.686140 0.224088 O\n0.272056 0.369948 0.307589 O\n0.045371 0.304650 0.766996 O\n0.086210 0.635273 0.689916 O\n0.185014 0.728795 0.558048 O\n0.312573 0.251094 0.435117 O\n0.230851 0.932083 0.469885 O\n0.064720 0.169976 0.947072 O\n0.395408 0.301817 0.017425 O\n0.298461 0.954063 0.103368 O\n0.449093 0.951713 0.352538 O\n0.341949 0.631390 0.439059 O\n0.508867 0.066573 0.222421 O\n0.651072 0.563902 0.096917 O\n0.559028 0.255995 0.130044 O\n0.660279 0.937754 0.107803 O\n0.755981 0.280692 0.018879 O\n0.723582 0.828700 0.279318 O\n",
"nsites": 77,
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"elements": [
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"Al",
"Si",
"O"
],
"chemical_system": "Al-O-Si-Sr",
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"density_atomic": 0.07092515818467539,
"volume": 1085.6514383726421,
"volume_molar": 8.490838672956514,
"formula_full": "Sr5 Al10 Si14 O48",
"formula_reduced": "Sr5Al10(Si7O24)2",
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"energy": -620.22485022,
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},
{
"id": "mp-776319",
"created_at": "2022-09-04T14:39:09.755648Z",
"structure_string": "Li4 Nb4 Cu4 O16\n1.0\n5.818781 0.000000 0.000000\n0.000000 5.818781 0.000000\n0.000000 0.000000 9.703838\nLi Nb Cu O\n4 4 4 16\ndirect\n0.500000 0.740055 0.000000 Li\n0.500000 0.259945 0.500000 Li\n0.740055 0.500000 0.250000 Li\n0.259945 0.500000 0.750000 Li\n0.758501 0.758501 0.625000 Nb\n0.758501 0.241499 0.875000 Nb\n0.241499 0.758501 0.375000 Nb\n0.241499 0.241499 0.125000 Nb\n0.739356 0.000000 0.250000 Cu\n0.000000 0.739356 0.000000 Cu\n0.000000 0.260644 0.500000 Cu\n0.260644 0.000000 0.750000 Cu\n0.503043 0.758514 0.259114 O\n0.503043 0.241486 0.240886 O\n0.758514 0.503043 0.990886 O\n0.758514 0.496957 0.509114 O\n0.759390 0.981023 0.990328 O\n0.759390 0.018977 0.509672 O\n0.981023 0.759390 0.259672 O\n0.981023 0.240610 0.240328 O\n0.018977 0.759390 0.740328 O\n0.018977 0.240610 0.759672 O\n0.240610 0.018977 0.490328 O\n0.240610 0.981023 0.009672 O\n0.241486 0.503043 0.009114 O\n0.241486 0.496957 0.490886 O\n0.496957 0.758514 0.740886 O\n0.496957 0.241486 0.759114 O\n",
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"formula_full": "Li4 Nb4 Cu4 O16",
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{
"id": "mp-775324",
"created_at": "2022-09-04T14:39:09.767554Z",
"structure_string": "Li11 Co12 P12 O48\n1.0\n7.602639 0.000000 0.000000\n1.266845 11.163660 0.000000\n2.920630 3.696125 10.258733\nLi Co P O\n11 12 12 48\ndirect\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.333015 0.833363 0.500222 Li\n0.666950 0.666834 0.500061 Li\n0.333050 0.333166 0.499939 Li\n0.666985 0.166637 0.499778 Li\n0.666464 0.167950 0.999708 Li\n0.000000 0.000000 0.000000 Li\n0.326780 0.336528 0.999222 Li\n0.333536 0.832050 0.000292 Li\n0.673220 0.663472 0.000778 Li\n0.078004 0.332261 0.781925 Co\n0.747562 0.996592 0.779773 Co\n0.412615 0.661796 0.782983 Co\n0.265888 0.016327 0.721201 Co\n0.600660 0.349872 0.721351 Co\n0.933310 0.679345 0.726077 Co\n0.066690 0.320655 0.273923 Co\n0.734112 0.983673 0.278799 Co\n0.399340 0.650128 0.278649 Co\n0.921996 0.667739 0.218075 Co\n0.252438 0.003408 0.220227 Co\n0.587385 0.338204 0.217017 Co\n0.726443 0.474374 0.905358 P\n0.391909 0.142035 0.904776 P\n0.057072 0.808901 0.903928 P\n0.995530 0.245316 0.594586 P\n0.661821 0.911219 0.595420 P\n0.328734 0.578374 0.595373 P\n0.671266 0.421626 0.404627 P\n0.338179 0.088781 0.404580 P\n0.004470 0.754684 0.405414 P\n0.608091 0.857965 0.095224 P\n0.942928 0.191099 0.096072 P\n0.273557 0.525626 0.094642 P\n0.289655 0.532406 0.953252 O\n0.613590 0.863979 0.954802 O\n0.948481 0.197235 0.954998 O\n0.947743 0.707536 0.897404 O\n0.618661 0.368088 0.900906 O\n0.285532 0.034961 0.902147 O\n0.323802 0.280204 0.832325 O\n0.599173 0.143489 0.832550 O\n0.265996 0.809316 0.833298 O\n0.658501 0.614171 0.833313 O\n0.993406 0.949798 0.832777 O\n0.929283 0.475869 0.827290 O\n0.154539 0.198862 0.667253 O\n0.488092 0.531335 0.667995 O\n0.821996 0.864834 0.666168 O\n0.215428 0.669930 0.666875 O\n0.546522 0.002240 0.667225 O\n0.880228 0.335814 0.666662 O\n0.886287 0.136621 0.597793 O\n0.552504 0.802600 0.598993 O\n0.219631 0.470471 0.597952 O\n0.583090 0.334203 0.545149 O\n0.917245 0.667333 0.545826 O\n0.251658 0.000589 0.545144 O\n0.748342 0.999411 0.454856 O\n0.416910 0.665797 0.454851 O\n0.082755 0.332667 0.454174 O\n0.447496 0.197400 0.401007 O\n0.113713 0.863379 0.402207 O\n0.780369 0.529529 0.402048 O\n0.845461 0.801138 0.332747 O\n0.511908 0.468665 0.332005 O\n0.119772 0.664186 0.333338 O\n0.453478 0.997760 0.332775 O\n0.178004 0.135166 0.333832 O\n0.784572 0.330070 0.333125 O\n0.341499 0.385829 0.166687 O\n0.070717 0.524131 0.172710 O\n0.676198 0.719796 0.167675 O\n0.400827 0.856511 0.167450 O\n0.006594 0.050202 0.167223 O\n0.734004 0.190684 0.166702 O\n0.052257 0.292464 0.102596 O\n0.714468 0.965039 0.097853 O\n0.381339 0.631912 0.099094 O\n0.386410 0.136021 0.045198 O\n0.710345 0.467594 0.046748 O\n0.051519 0.802765 0.045002 O\n",
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"formula_full": "Li11 Co12 P12 O48",
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{
"id": "mp-768579",
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"structure_string": "Na4 Mn2 B2 P2 O14\n1.0\n6.395467 0.000000 0.000000\n0.000000 5.335801 0.000000\n0.000000 0.347862 9.096092\nNa Mn B P O\n4 2 2 2 14\ndirect\n0.995820 0.762334 0.774724 Na\n0.504180 0.762334 0.774724 Na\n0.495820 0.237666 0.225276 Na\n0.004180 0.237666 0.225276 Na\n0.250000 0.220001 0.655410 Mn\n0.750000 0.779999 0.344590 Mn\n0.250000 0.272058 0.918564 B\n0.750000 0.727942 0.081436 B\n0.750000 0.280433 0.567349 P\n0.250000 0.719567 0.432651 P\n0.750000 0.696875 0.939499 O\n0.250000 0.044046 0.845697 O\n0.250000 0.463248 0.805288 O\n0.941831 0.208425 0.664972 O\n0.558169 0.208425 0.664972 O\n0.250000 0.867534 0.574897 O\n0.750000 0.568567 0.530643 O\n0.250000 0.431433 0.469357 O\n0.750000 0.132466 0.425103 O\n0.441831 0.791575 0.335028 O\n0.058169 0.791575 0.335028 O\n0.750000 0.536752 0.194712 O\n0.750000 0.955954 0.154303 O\n0.250000 0.303125 0.060501 O\n",
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{
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