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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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"elements": [
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],
"chemical_system": "Co-Li-O-P",
"density": 3.667837904114983,
"density_atomic": 0.09532644458112956,
"volume": 870.6922865392416,
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"formula_full": "Li11 Co12 P12 O48",
"formula_reduced": "Li11Co12(PO4)12",
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"energy": -604.27394662,
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"updated_at": "2021-11-28T01:34:37.778000Z",
"spacegroup": 2
},
{
"id": "mp-768579",
"created_at": "2022-09-04T14:39:09.837465Z",
"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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"formula_full": "Na4 Mn2 B2 P2 O14",
"formula_reduced": "Na2MnBPO7",
"formula_anonymous": "ABCD2E7",
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},
{
"id": "mp-23716",
"created_at": "2022-09-04T14:39:05.883125Z",
"structure_string": "Ca4 Mn2 As4 H8 O20\n1.0\n13.167344 0.000000 0.000000\n0.000000 5.791706 0.000000\n0.000000 1.852983 5.658882\nCa Mn As H O\n4 2 4 8 20\ndirect\n0.880003 0.758395 0.568744 Ca\n0.380003 0.741605 0.431256 Ca\n0.119997 0.241605 0.431256 Ca\n0.619997 0.258395 0.568744 Ca\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.877852 0.428746 0.223936 As\n0.377852 0.071254 0.776064 As\n0.122148 0.571254 0.776064 As\n0.622148 0.928746 0.223936 As\n0.710422 0.498585 0.893928 H\n0.210422 0.001415 0.106072 H\n0.289578 0.501415 0.106072 H\n0.789578 0.998585 0.893928 H\n0.655921 0.694922 0.683819 H\n0.155921 0.805078 0.316181 H\n0.344079 0.305078 0.316181 H\n0.844079 0.194922 0.683819 H\n0.643100 0.531659 0.803721 O\n0.143100 0.968341 0.196279 O\n0.961881 0.651260 0.247290 O\n0.461881 0.848740 0.752710 O\n0.038119 0.348740 0.752710 O\n0.538119 0.151260 0.247290 O\n0.945739 0.158248 0.288269 O\n0.445739 0.341752 0.711731 O\n0.054261 0.841752 0.711731 O\n0.554261 0.658248 0.288269 O\n0.825242 0.502098 0.949804 O\n0.325242 0.997902 0.050196 O\n0.174758 0.497902 0.050196 O\n0.674758 0.002098 0.949804 O\n0.793426 0.417376 0.450186 O\n0.293426 0.082624 0.549814 O\n0.206574 0.582624 0.549814 O\n0.706574 0.917376 0.450186 O\n0.856900 0.031659 0.803721 O\n0.356900 0.468341 0.196279 O\n",
"nsites": 38,
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"elements": [
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],
"chemical_system": "As-Ca-H-Mn-O",
"density": 3.4550498793785867,
"density_atomic": 0.08805383364692952,
"volume": 431.55418027986195,
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"formula_full": "Ca4 Mn2 As4 H8 O20",
"formula_reduced": "Ca2MnAs2(H2O5)2",
"formula_anonymous": "AB2C2D4E10",
"energy": -250.86050088,
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"spacegroup": 14
},
{
"id": "mp-769809",
"created_at": "2022-09-04T14:39:09.743449Z",
"structure_string": "Gd6 Ta2 O14\n1.0\n3.784817 -5.344433 0.000000\n3.784818 5.344433 0.000000\n0.000000 0.000000 7.589869\nGd Ta O\n6 2 14\ndirect\n0.466161 0.000289 0.252649 Gd\n0.999711 0.533839 0.247351 Gd\n0.480919 0.480919 0.000000 Gd\n0.519081 0.519081 0.500000 Gd\n0.533839 0.999711 0.752649 Gd\n0.000289 0.466161 0.747351 Gd\n0.001449 0.001449 0.500000 Ta\n0.998551 0.998551 0.000000 Ta\n0.937283 0.062717 0.750000 O\n0.637534 0.362466 0.750000 O\n0.312549 0.060820 0.535609 O\n0.939180 0.687451 0.964391 O\n0.628686 0.371314 0.250000 O\n0.922187 0.677088 0.528311 O\n0.322912 0.077813 0.971689 O\n0.077813 0.322912 0.028311 O\n0.677088 0.922187 0.471689 O\n0.371314 0.628686 0.750000 O\n0.687451 0.939180 0.035609 O\n0.060820 0.312549 0.464391 O\n0.362466 0.637534 0.250000 O\n0.062717 0.937283 0.250000 O\n",
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"elements": [
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"density": 8.270956527781504,
"density_atomic": 0.07164927908399785,
"volume": 307.05124016960946,
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"formula_full": "Gd6 Ta2 O14",
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{
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"structure_string": "Li4 Ti3 Cr1 O8\n1.0\n5.245733 -2.933974 0.000000\n5.245733 2.933974 0.000000\n3.604742 0.000000 4.809549\nLi Ti Cr O\n4 3 1 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.000000 Ti\n0.000000 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Cr\n0.254086 0.254086 0.254086 O\n0.756377 0.756377 0.253433 O\n0.253433 0.756377 0.756377 O\n0.745914 0.745914 0.745914 O\n0.756377 0.253433 0.756377 O\n0.243623 0.243623 0.746567 O\n0.746567 0.243623 0.243623 O\n0.243623 0.746567 0.243623 O\n",
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"formula_full": "Li4 Ti3 Cr1 O8",
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{
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"structure_string": "Ba1 Sr1 Cr1 Sn1 O6\n1.0\n0.000000 -4.054295 -4.054295\n4.054295 0.000000 -4.054295\n4.054295 -4.054295 -0.000000\nBa Sr Cr Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.000000 -0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Sn\n0.755763 0.244237 0.244237 O\n0.244237 0.755763 0.755763 O\n0.755763 0.244237 0.755763 O\n0.244237 0.755763 0.244237 O\n0.755763 0.755763 0.244237 O\n0.244237 0.244237 0.755763 O\n",
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"formula_full": "Ba1 Sr1 Cr1 Sn1 O6",
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"formula_anonymous": "ABCDE6",
"energy": -72.13610786,
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{
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"structure_string": "K2 Rb1 Gd1 V2 O8\n1.0\n3.034372 -5.255686 0.000000\n3.034372 5.255686 0.000000\n0.000000 0.000000 7.852686\nK Rb Gd V O\n2 1 1 2 8\ndirect\n0.666667 0.333333 0.799826 K\n0.333333 0.666667 0.200174 K\n0.000000 0.000000 0.500000 Rb\n0.000000 0.000000 0.000000 Gd\n0.666667 0.333333 0.251845 V\n0.333333 0.666667 0.748155 V\n0.824365 0.175635 0.174088 O\n0.824365 0.648731 0.174088 O\n0.351269 0.175635 0.174088 O\n0.648731 0.824365 0.825912 O\n0.175635 0.351269 0.825912 O\n0.175635 0.824365 0.825912 O\n0.333333 0.666667 0.533534 O\n0.666667 0.333333 0.466466 O\n",
"nsites": 14,
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"formula_full": "K2 Rb1 Gd1 V2 O8",
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{
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{
"id": "mp-1224782",
"created_at": "2022-09-04T14:39:20.858392Z",
"structure_string": "Gd6 Br4 O12\n1.0\n4.022617 0.000000 0.000000\n0.000000 7.528264 0.000000\n0.000000 0.000000 13.839650\nGd Br O\n6 4 12\ndirect\n0.739444 0.365556 0.500000 Gd\n0.239444 0.634444 0.000000 Gd\n0.235054 0.043312 0.361878 Gd\n0.235054 0.043312 0.638122 Gd\n0.735054 0.956688 0.138122 Gd\n0.735054 0.956688 0.861878 Gd\n0.246051 0.607588 0.378283 Br\n0.246051 0.607588 0.621717 Br\n0.746051 0.392412 0.121717 Br\n0.746051 0.392412 0.878283 Br\n0.237721 0.790950 0.860146 O\n0.237721 0.790950 0.139854 O\n0.737721 0.209050 0.639854 O\n0.737721 0.209050 0.360146 O\n0.239348 0.228814 0.500000 O\n0.739348 0.771186 0.000000 O\n0.234535 0.077780 0.807595 O\n0.234535 0.077780 0.192405 O\n0.734535 0.922220 0.692405 O\n0.734535 0.922220 0.307595 O\n0.184485 0.877142 0.500000 O\n0.684485 0.122858 0.000000 O\n",
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"elements": [
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