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{
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{
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{
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"structure_string": "La3 Nb2 N6\n1.0\n-2.052511 2.052511 10.074392\n2.052511 -2.052511 10.074392\n2.052511 2.052511 -10.074392\nLa Nb N\n3 2 6\ndirect\n0.000000 0.000000 0.000000 La\n0.820100 0.820100 0.000000 La\n0.179900 0.179900 0.000000 La\n0.398615 0.398615 0.000000 Nb\n0.601385 0.601385 0.000000 Nb\n0.084469 0.584469 0.500000 N\n0.584469 0.084469 0.500000 N\n0.915531 0.415531 0.500000 N\n0.415531 0.915531 0.500000 N\n0.698799 0.698799 0.000000 N\n0.301201 0.301201 0.000000 N\n",
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{
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"structure_string": "Zr8 O16\n1.0\n5.665348 0.000000 0.000000\n0.000000 5.865006 0.000000\n0.000000 0.000000 10.050582\nZr O\n8 16\ndirect\n0.142638 0.901337 0.130018 Zr\n0.642638 0.598663 0.130018 Zr\n0.142638 0.401337 0.369982 Zr\n0.642638 0.098663 0.369982 Zr\n0.357362 0.901337 0.630018 Zr\n0.857362 0.598663 0.630018 Zr\n0.357362 0.401337 0.869982 Zr\n0.857362 0.098663 0.869982 Zr\n0.825635 0.849715 0.014969 O\n0.325635 0.650285 0.014969 O\n0.470648 0.881426 0.231091 O\n0.970648 0.618574 0.231091 O\n0.470648 0.381426 0.268909 O\n0.970648 0.118574 0.268909 O\n0.325635 0.150285 0.485031 O\n0.825635 0.349715 0.485031 O\n0.674365 0.849715 0.514969 O\n0.174365 0.650285 0.514969 O\n0.029352 0.881426 0.731091 O\n0.529352 0.618574 0.731091 O\n0.029352 0.381426 0.768909 O\n0.529352 0.118574 0.768909 O\n0.674365 0.349715 0.985031 O\n0.174365 0.150285 0.985031 O\n",
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{
"id": "mp-5515",
"created_at": "2022-09-04T14:39:17.140180Z",
"structure_string": "Li56 Mn8 N32\n1.0\n9.579329 0.000000 0.000000\n0.000000 9.579329 0.000000\n0.000000 0.000000 9.579329\nLi Mn N\n56 8 32\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.250000 0.000000 0.500000 Li\n0.000000 0.500000 0.750000 Li\n0.000000 0.500000 0.250000 Li\n0.500000 0.250000 0.000000 Li\n0.500000 0.750000 0.000000 Li\n0.750000 0.000000 0.500000 Li\n0.232035 0.232035 0.232035 Li\n0.267965 0.732035 0.267965 Li\n0.267965 0.267965 0.732035 Li\n0.732035 0.267965 0.267965 Li\n0.767965 0.767965 0.232035 Li\n0.232035 0.767965 0.767965 Li\n0.767965 0.232035 0.767965 Li\n0.732035 0.732035 0.732035 Li\n0.251080 0.238826 0.981710 Li\n0.248920 0.481710 0.261174 Li\n0.248920 0.518290 0.738826 Li\n0.518290 0.261174 0.751081 Li\n0.481710 0.261174 0.248920 Li\n0.738826 0.248920 0.518290 Li\n0.261174 0.751081 0.518290 Li\n0.981710 0.251080 0.238826 Li\n0.238826 0.981710 0.251080 Li\n0.761174 0.018290 0.251080 Li\n0.981710 0.748919 0.761174 Li\n0.761174 0.981710 0.748919 Li\n0.018290 0.748919 0.238826 Li\n0.018290 0.251080 0.761174 Li\n0.238826 0.018290 0.748919 Li\n0.251080 0.761174 0.018290 Li\n0.748919 0.238826 0.018290 Li\n0.748919 0.761174 0.981710 Li\n0.261174 0.248920 0.481710 Li\n0.738826 0.751081 0.481710 Li\n0.518290 0.738826 0.248920 Li\n0.481710 0.738826 0.751081 Li\n0.751081 0.518290 0.261174 Li\n0.751081 0.481710 0.738826 Li\n0.262656 0.000000 0.000000 Li\n0.237344 0.500000 0.500000 Li\n0.500000 0.500000 0.762656 Li\n0.500000 0.500000 0.237344 Li\n0.500000 0.237344 0.500000 Li\n0.500000 0.762656 0.500000 Li\n0.000000 0.262656 0.000000 Li\n0.000000 0.000000 0.262656 Li\n0.000000 0.737344 0.000000 Li\n0.000000 0.000000 0.737344 Li\n0.737344 0.000000 0.000000 Li\n0.762656 0.500000 0.500000 Li\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.750000 Mn\n0.750000 0.500000 0.000000 Mn\n0.250000 0.500000 0.000000 Mn\n0.000000 0.250000 0.500000 Mn\n0.000000 0.750000 0.500000 Mn\n0.500000 0.000000 0.250000 Mn\n0.609453 0.609453 0.609453 N\n0.890547 0.109453 0.890547 N\n0.109453 0.890547 0.890547 N\n0.890547 0.890547 0.109453 N\n0.609453 0.390547 0.390547 N\n0.390547 0.390547 0.609453 N\n0.390547 0.609453 0.390547 N\n0.109453 0.109453 0.109453 N\n0.356423 0.383134 0.106755 N\n0.143577 0.606755 0.116866 N\n0.143577 0.393245 0.883134 N\n0.393245 0.116866 0.856423 N\n0.606755 0.116866 0.143577 N\n0.883134 0.143577 0.393245 N\n0.116866 0.856423 0.393245 N\n0.106755 0.356423 0.383134 N\n0.383134 0.106755 0.356423 N\n0.616866 0.893245 0.356423 N\n0.106755 0.643577 0.616866 N\n0.616866 0.106755 0.643577 N\n0.893245 0.643577 0.383134 N\n0.893245 0.356423 0.616866 N\n0.383134 0.893245 0.643577 N\n0.356423 0.616866 0.893245 N\n0.643577 0.383134 0.893245 N\n0.643577 0.616866 0.106755 N\n0.116866 0.143577 0.606755 N\n0.883134 0.856423 0.606755 N\n0.393245 0.883134 0.143577 N\n0.606755 0.883134 0.856423 N\n0.856423 0.393245 0.116866 N\n0.856423 0.606755 0.883134 N\n",
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"formula_full": "Li56 Mn8 N32",
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"spacegroup": 218
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{
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"structure_string": "Y2 Mg2 Al8\n1.0\n2.760374 -4.781109 0.000000\n2.760374 4.781109 0.000000\n0.000000 0.000000 8.913024\nY Mg Al\n2 2 8\ndirect\n0.666667 0.333333 0.930056 Y\n0.333333 0.666667 0.069944 Y\n0.333333 0.666667 0.441032 Mg\n0.666667 0.333333 0.558968 Mg\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.829826 0.170174 0.251958 Al\n0.829826 0.659651 0.251958 Al\n0.340349 0.170174 0.251958 Al\n0.170174 0.829826 0.748042 Al\n0.170174 0.340349 0.748042 Al\n0.659651 0.829826 0.748042 Al\n",
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{
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{
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{
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"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.634798 0.000000 0.000000\n-0.814585 8.636729 0.000000\n-3.464444 -3.738789 11.571934\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.996270 0.003139 0.125151 Li\n0.995663 0.002865 0.625481 Li\n0.711085 0.288514 0.373150 Li\n0.499668 0.498521 0.249074 Li\n0.715062 0.291382 0.877866 Li\n0.499160 0.499853 0.499298 Li\n0.287502 0.710870 0.124137 Li\n0.500542 0.501498 0.750929 Li\n0.501121 0.500366 0.001086 Li\n0.288246 0.710411 0.624159 Li\n0.004955 0.996983 0.372134 Li\n0.005064 0.998214 0.876042 Li\n0.940549 0.629470 0.183705 Mn\n0.374823 0.056289 0.065145 Mn\n0.057860 0.371016 0.314971 Mn\n0.057160 0.375451 0.816508 Mn\n0.942105 0.623557 0.680118 V\n0.621047 0.942948 0.429507 V\n0.623568 0.942874 0.931727 V\n0.380146 0.054928 0.569098 V\n0.714380 0.287277 0.124795 P\n0.859699 0.665758 0.430777 P\n0.665527 0.865467 0.182882 P\n0.714344 0.287399 0.624970 P\n0.859333 0.664311 0.932631 P\n0.662285 0.862484 0.681881 P\n0.339378 0.133592 0.316294 P\n0.135888 0.335322 0.067213 P\n0.283196 0.710363 0.374237 P\n0.338226 0.133134 0.818197 P\n0.139131 0.339185 0.568070 P\n0.286368 0.713591 0.875264 P\n0.984514 0.662201 0.048004 O\n0.946068 0.613593 0.335505 O\n0.743036 0.174173 0.016559 O\n0.986773 0.661000 0.543855 O\n0.827334 0.264016 0.237457 O\n0.850848 0.855260 0.203066 O\n0.737085 0.461909 0.114487 O\n0.840336 0.849046 0.449994 O\n0.946337 0.614382 0.838171 O\n0.741515 0.173737 0.516737 O\n0.827952 0.264451 0.737318 O\n0.845245 0.843659 0.695600 O\n0.701014 0.546495 0.397399 O\n0.609974 0.948388 0.086520 O\n0.657404 0.989680 0.295509 O\n0.538421 0.259303 0.134800 O\n0.735859 0.462323 0.615232 O\n0.549202 0.704903 0.149281 O\n0.840490 0.847538 0.950695 O\n0.700543 0.544629 0.897520 O\n0.601715 0.950974 0.587541 O\n0.453823 0.295452 0.351941 O\n0.662936 0.987068 0.796258 O\n0.538267 0.260934 0.634281 O\n0.460305 0.735754 0.367015 O\n0.340415 0.012571 0.200310 O\n0.544051 0.703511 0.647560 O\n0.402999 0.046546 0.411480 O\n0.297446 0.451106 0.101654 O\n0.146708 0.151392 0.048903 O\n0.452124 0.294778 0.852320 O\n0.258456 0.536285 0.385730 O\n0.462372 0.735653 0.865760 O\n0.343466 0.010310 0.704633 O\n0.404494 0.046958 0.914349 O\n0.299085 0.456709 0.603485 O\n0.155810 0.143723 0.303348 O\n0.173357 0.735217 0.261930 O\n0.257122 0.826677 0.482511 O\n0.051089 0.391634 0.163515 O\n0.157680 0.157520 0.556067 O\n0.259491 0.538577 0.885709 O\n0.154425 0.142688 0.803709 O\n0.173928 0.742211 0.766283 O\n0.014956 0.338207 0.451876 O\n0.263602 0.827240 0.986852 O\n0.048754 0.400806 0.662246 O\n0.011820 0.341784 0.952535 O\n",
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"elements": [
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"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 3.168068618384911,
"density_atomic": 0.09270060404262821,
"volume": 862.9932978992471,
"volume_molar": 6.496333893607348,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
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"energy_above_hull": null,
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"energy_uncorrected": -560.90532006,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:34.581000Z",
"spacegroup": 1
},
{
"id": "mp-1094371",
"created_at": "2022-09-04T14:39:22.355223Z",
"structure_string": "Mg2 Ti4\n1.0\n2.571943 -4.454737 0.000000\n2.571943 4.454737 0.000000\n0.000000 0.000000 4.891787\nMg Ti\n2 4\ndirect\n0.666667 0.333333 0.000000 Mg\n0.333333 0.666667 0.000000 Mg\n0.000000 0.316127 0.500000 Ti\n0.683873 0.683873 0.500000 Ti\n0.316127 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Mg-Ti",
"density": 3.556481215252812,
"density_atomic": 0.05352668006885205,
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"formula_full": "Mg2 Ti4",
"formula_reduced": "MgTi2",
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"updated_at": "2021-11-28T01:34:34.581000Z",
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},
{
"id": "mp-10708",
"created_at": "2022-09-04T14:39:30.123227Z",
"structure_string": "Pr1 Rh3 C1\n1.0\n4.252341 0.000000 0.000000\n0.000000 4.252341 0.000000\n0.000000 0.000000 4.252341\nPr Rh C\n1 3 1\ndirect\n0.000000 0.000000 0.000000 Pr\n0.000000 0.500000 0.500000 Rh\n0.500000 0.500000 0.000000 Rh\n0.500000 0.000000 0.500000 Rh\n0.500000 0.500000 0.500000 C\n",
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"elements": [
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"Rh",
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],
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"density": 9.96927172558385,
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},
{
"id": "mp-1174216",
"created_at": "2022-09-04T14:39:12.051418Z",
"structure_string": "Li4 Mn3 Co1 O8\n1.0\n5.089030 0.000000 0.000000\n1.641473 5.619672 0.000000\n1.341915 2.591502 5.271080\nLi Mn Co O\n4 3 1 8\ndirect\n0.517238 0.259711 0.227159 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.482762 0.740289 0.772841 Li\n0.499240 0.246206 0.757793 Mn\n0.000000 0.500000 0.500000 Mn\n0.500760 0.753794 0.242207 Mn\n0.000000 0.000000 0.000000 Co\n0.737836 0.368342 0.869519 O\n0.248239 0.597438 0.630331 O\n0.253754 0.097832 0.141283 O\n0.774643 0.871163 0.333682 O\n0.225357 0.128837 0.666318 O\n0.751761 0.402562 0.369669 O\n0.746246 0.902168 0.858717 O\n0.262164 0.631658 0.130481 O\n",
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.180447403306768,
"density_atomic": 0.10613885441682332,
"volume": 150.7459270020532,
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"formula_full": "Li4 Mn3 Co1 O8",
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]
}