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{
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"structure_string": "Li2 La8 Co2 O16\n1.0\n0.000076 0.111755 7.017308\n5.343462 4.902502 -2.104205\n-5.343434 4.902388 -2.104298\nLi La Co O\n2 8 2 16\ndirect\n0.000001 0.750000 0.750000 Li\n0.000001 0.249999 0.250000 Li\n0.725025 0.431031 0.931043 La\n0.725004 0.931026 0.431038 La\n0.274996 0.568974 0.068964 La\n0.274974 0.068969 0.568957 La\n0.276301 0.569161 0.569123 La\n0.276299 0.069162 0.069120 La\n0.723702 0.430840 0.430880 La\n0.723697 0.930840 0.930878 La\n0.000000 0.750000 0.250000 Co\n0.000000 0.250000 0.750000 Co\n0.362878 0.840709 0.840718 O\n0.362877 0.340710 0.340717 O\n0.637123 0.159290 0.159279 O\n0.637123 0.659291 0.659279 O\n0.640918 0.660317 0.160307 O\n0.640916 0.160321 0.660310 O\n0.359083 0.339678 0.839691 O\n0.359082 0.839681 0.339693 O\n0.999938 0.494911 0.750695 O\n0.999935 0.994909 0.250693 O\n0.000049 0.749215 0.005091 O\n0.000047 0.249214 0.505090 O\n0.000065 0.505091 0.249308 O\n0.000062 0.005089 0.749307 O\n0.999954 0.250786 0.994911 O\n0.999951 0.750785 0.494910 O\n",
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{
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"formula_full": "Ca6 Mn4 Ga4 O20",
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{
"id": "mp-18262",
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"structure_string": "Ho8 Ag8 S16\n1.0\n7.617324 0.000000 0.000000\n0.000000 7.617324 0.000000\n0.000000 0.000000 12.645454\nHo Ag S\n8 8 16\ndirect\n0.003317 0.746658 0.621290 Ho\n0.496683 0.246658 0.628710 Ho\n0.753342 0.503317 0.871290 Ho\n0.746658 0.003317 0.378710 Ho\n0.253342 0.996683 0.878710 Ho\n0.246658 0.496683 0.371290 Ho\n0.996683 0.253342 0.121290 Ho\n0.503317 0.753342 0.128710 Ho\n0.486069 0.238347 0.193637 Ag\n0.261653 0.986069 0.443637 Ag\n0.738347 0.013931 0.943637 Ag\n0.761653 0.513931 0.306363 Ag\n0.986069 0.261653 0.556363 Ag\n0.513931 0.761653 0.693637 Ag\n0.013931 0.738347 0.056363 Ag\n0.238347 0.486069 0.806363 Ag\n0.227621 0.472515 0.589071 S\n0.272379 0.972515 0.660929 S\n0.771564 0.017194 0.595081 S\n0.728436 0.517194 0.654919 S\n0.972515 0.272379 0.339071 S\n0.527485 0.772379 0.910929 S\n0.517194 0.728436 0.345081 S\n0.982806 0.228436 0.904919 S\n0.472515 0.227621 0.410929 S\n0.027485 0.727621 0.839071 S\n0.482806 0.271564 0.845081 S\n0.727621 0.027485 0.160929 S\n0.228436 0.982806 0.095081 S\n0.271564 0.482806 0.154919 S\n0.772379 0.527485 0.089071 S\n0.017194 0.771564 0.404919 S\n",
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{
"id": "mp-1198292",
"created_at": "2022-09-04T14:42:21.521235Z",
"structure_string": "Nd2 H48 C8 I6 N16 O16\n1.0\n10.793883 0.000000 0.000000\n0.000000 7.927244 0.000000\n0.000000 4.926473 14.729130\nNd H C I N O\n2 48 8 6 16 16\ndirect\n0.153094 0.500000 0.250000 Nd\n0.846906 0.500000 0.750000 Nd\n0.362448 0.874752 0.009108 H\n0.362448 0.125248 0.490892 H\n0.637552 0.125248 0.990892 H\n0.637552 0.874752 0.509108 H\n0.508781 0.803423 0.988066 H\n0.508781 0.196577 0.511934 H\n0.491219 0.196577 0.011934 H\n0.491219 0.803423 0.488066 H\n0.501929 0.407249 0.175088 H\n0.501929 0.592751 0.324912 H\n0.498071 0.592751 0.824912 H\n0.498071 0.407249 0.675088 H\n0.591833 0.545056 0.086775 H\n0.591833 0.454944 0.413225 H\n0.408167 0.454944 0.913225 H\n0.408167 0.545056 0.586775 H\n0.820595 0.664349 0.218225 H\n0.820595 0.335651 0.281775 H\n0.179405 0.335651 0.781775 H\n0.179405 0.664349 0.718225 H\n0.731354 0.781747 0.273054 H\n0.731354 0.218253 0.226946 H\n0.268646 0.218253 0.726946 H\n0.268646 0.781747 0.773054 H\n0.933539 0.700043 0.462416 H\n0.933539 0.299957 0.037584 H\n0.066461 0.299957 0.537584 H\n0.066461 0.700043 0.962416 H\n0.797117 0.802913 0.412553 H\n0.797117 0.197087 0.087447 H\n0.202883 0.197087 0.587447 H\n0.202883 0.802913 0.912553 H\n0.312563 0.827796 0.260381 H\n0.312563 0.172204 0.239619 H\n0.687437 0.172204 0.739619 H\n0.687437 0.827796 0.760381 H\n0.220547 0.792622 0.342196 H\n0.220547 0.207378 0.157804 H\n0.779453 0.207378 0.657804 H\n0.779453 0.792622 0.842196 H\n0.112756 0.882322 0.103667 H\n0.112756 0.117678 0.396333 H\n0.887244 0.117678 0.896333 H\n0.887244 0.882322 0.603667 H\n0.983786 0.788444 0.103774 H\n0.983786 0.211556 0.396226 H\n0.016214 0.211556 0.896226 H\n0.016214 0.788444 0.603774 H\n0.414998 0.635871 0.098042 C\n0.414998 0.364129 0.401958 C\n0.585002 0.364129 0.901958 C\n0.585002 0.635871 0.598042 C\n0.894138 0.669561 0.339125 C\n0.894138 0.330439 0.160875 C\n0.105862 0.330439 0.660875 C\n0.105862 0.669561 0.839125 C\n0.530330 0.000000 0.250000 I\n0.469670 0.000000 0.750000 I\n0.784549 0.172617 0.494802 I\n0.784549 0.827383 0.005198 I\n0.215451 0.827383 0.505198 I\n0.215451 0.172617 0.994802 I\n0.425669 0.774347 0.020490 N\n0.425669 0.225653 0.479510 N\n0.574331 0.225653 0.979510 N\n0.574331 0.774347 0.520490 N\n0.511029 0.521367 0.122254 N\n0.511029 0.478633 0.377746 N\n0.488971 0.478633 0.877746 N\n0.488971 0.521367 0.622254 N\n0.805763 0.701268 0.274203 N\n0.805763 0.298732 0.225797 N\n0.194237 0.298732 0.725797 N\n0.194237 0.701268 0.774203 N\n0.874249 0.732574 0.409037 N\n0.874249 0.267426 0.090963 N\n0.125751 0.267426 0.590963 N\n0.125751 0.732574 0.909037 N\n0.316475 0.613506 0.144780 O\n0.316475 0.386494 0.355220 O\n0.683525 0.386494 0.855220 O\n0.683525 0.613506 0.644780 O\n0.990810 0.580549 0.335948 O\n0.990810 0.419451 0.164052 O\n0.009190 0.419451 0.664052 O\n0.009190 0.580549 0.835948 O\n0.232140 0.772940 0.283047 O\n0.232140 0.227060 0.216953 O\n0.767860 0.227060 0.716953 O\n0.767860 0.772940 0.783047 O\n0.067437 0.769911 0.130592 O\n0.067437 0.230089 0.369408 O\n0.932563 0.230089 0.869408 O\n0.932563 0.769911 0.630592 O\n",
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{
"id": "mp-555816",
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"structure_string": "K8 Dy8 Se16 O64\n1.0\n5.723495 0.000000 0.000000\n0.000000 9.106034 0.000000\n0.000000 0.000000 27.832960\nK Dy Se O\n8 8 16 64\ndirect\n0.284131 0.782917 0.332996 K\n0.745471 0.449388 0.918106 K\n0.784131 0.282917 0.167004 K\n0.754529 0.449388 0.418106 K\n0.254529 0.949388 0.081894 K\n0.215869 0.782917 0.832996 K\n0.715869 0.282917 0.667004 K\n0.245471 0.949388 0.581894 K\n0.276833 0.418066 0.052677 Dy\n0.723167 0.918066 0.947323 Dy\n0.776833 0.918066 0.447323 Dy\n0.324901 0.322488 0.300847 Dy\n0.824901 0.822488 0.199153 Dy\n0.175099 0.322488 0.800847 Dy\n0.675099 0.822488 0.699153 Dy\n0.223167 0.418066 0.552677 Dy\n0.810310 0.055541 0.317074 Se\n0.210181 0.021088 0.707625 Se\n0.236552 0.717401 0.456196 Se\n0.710181 0.521088 0.792375 Se\n0.689690 0.055541 0.817074 Se\n0.736552 0.217401 0.043804 Se\n0.789819 0.521088 0.292375 Se\n0.732396 0.688342 0.566654 Se\n0.232396 0.188342 0.933346 Se\n0.263448 0.717401 0.956196 Se\n0.763448 0.217401 0.543804 Se\n0.289819 0.021088 0.207625 Se\n0.310310 0.555541 0.182926 Se\n0.767604 0.688342 0.066654 Se\n0.189690 0.555541 0.682926 Se\n0.267604 0.188342 0.433346 Se\n0.798539 0.919031 0.357115 O\n0.701461 0.919031 0.857115 O\n0.004813 0.622740 0.571908 O\n0.256821 0.492474 0.737678 O\n0.198993 0.323476 0.893319 O\n0.298539 0.419031 0.142885 O\n0.958751 0.553446 0.076451 O\n0.187508 0.251553 0.988977 O\n0.333593 0.861485 0.990620 O\n0.518692 0.242204 0.576048 O\n0.166407 0.861485 0.490620 O\n0.743179 0.992474 0.262322 O\n0.687508 0.751553 0.511023 O\n0.977958 0.978312 0.673487 O\n0.995187 0.122740 0.428092 O\n0.945851 0.525790 0.828926 O\n0.301007 0.323476 0.393319 O\n0.331999 0.188496 0.230148 O\n0.041249 0.053446 0.923549 O\n0.477958 0.478312 0.826513 O\n0.022042 0.478312 0.326513 O\n0.509158 0.216225 0.082535 O\n0.243179 0.492474 0.237678 O\n0.116149 0.684440 0.168175 O\n0.541249 0.553446 0.576451 O\n0.775622 0.385829 0.754572 O\n0.275622 0.885829 0.745428 O\n0.018692 0.742204 0.923952 O\n0.668001 0.688496 0.769852 O\n0.458751 0.053446 0.423549 O\n0.078560 0.127950 0.317276 O\n0.756821 0.992474 0.762322 O\n0.168001 0.188496 0.730148 O\n0.504813 0.122740 0.928092 O\n0.833593 0.361485 0.509380 O\n0.921440 0.627950 0.682724 O\n0.981308 0.242204 0.076048 O\n0.312492 0.251553 0.488977 O\n0.666407 0.361485 0.009380 O\n0.698993 0.823476 0.606681 O\n0.990842 0.216225 0.582535 O\n0.481308 0.742204 0.423952 O\n0.831999 0.688496 0.269852 O\n0.009158 0.716225 0.417465 O\n0.201461 0.419031 0.642885 O\n0.754498 0.054216 0.017289 O\n0.445851 0.025790 0.671074 O\n0.224378 0.885829 0.245428 O\n0.383851 0.684440 0.668175 O\n0.578560 0.627950 0.182724 O\n0.883851 0.184440 0.831825 O\n0.616149 0.184440 0.331825 O\n0.812492 0.751553 0.011023 O\n0.054149 0.025790 0.171074 O\n0.554149 0.525790 0.328926 O\n0.495187 0.622740 0.071908 O\n0.724378 0.385829 0.254572 O\n0.254498 0.554216 0.482711 O\n0.245502 0.554216 0.982711 O\n0.801007 0.823476 0.106681 O\n0.522042 0.978312 0.173487 O\n0.745502 0.054216 0.517289 O\n0.490842 0.716225 0.917465 O\n0.421440 0.127950 0.817276 O\n",
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{
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"id": "mp-25889",
"created_at": "2022-09-04T14:42:29.026516Z",
"structure_string": "Li12 Co12 P12 O48\n1.0\n8.012532 0.000000 0.000000\n0.000000 8.694540 0.000000\n0.000000 8.527846 15.018583\nLi Co P O\n12 12 12 48\ndirect\n0.517083 0.368824 0.914759 Li\n0.848406 0.004353 0.246598 Li\n0.491214 0.748383 0.560029 Li\n0.482917 0.631176 0.085241 Li\n0.151594 0.995647 0.753402 Li\n0.982917 0.368824 0.414759 Li\n0.991214 0.251617 0.939971 Li\n0.508786 0.251617 0.439971 Li\n0.017083 0.631176 0.585241 Li\n0.651594 0.004353 0.746598 Li\n0.348406 0.995647 0.253402 Li\n0.008786 0.748383 0.060029 Li\n0.833455 0.316514 0.764598 Co\n0.655223 0.014926 0.078972 Co\n0.657639 0.647013 0.407267 Co\n0.157639 0.352987 0.092733 Co\n0.844777 0.014926 0.578972 Co\n0.344777 0.985074 0.921028 Co\n0.342361 0.352987 0.592733 Co\n0.842361 0.647013 0.907267 Co\n0.666545 0.316514 0.264598 Co\n0.333455 0.683486 0.735402 Co\n0.166545 0.683486 0.235402 Co\n0.155223 0.985074 0.421028 Co\n0.735300 0.963495 0.928619 P\n0.220285 0.315942 0.770255 P\n0.256499 0.642799 0.412698 P\n0.279715 0.315942 0.270255 P\n0.264700 0.036505 0.071381 P\n0.720285 0.684058 0.729745 P\n0.756499 0.357201 0.087302 P\n0.779715 0.684058 0.229745 P\n0.743501 0.357201 0.587302 P\n0.235300 0.036505 0.571381 P\n0.764700 0.963495 0.428619 P\n0.243501 0.642799 0.912698 P\n0.259997 0.849064 0.367784 O\n0.875158 0.412996 0.634999 O\n0.289066 0.566959 0.012701 O\n0.064667 0.127256 0.531687 O\n0.288520 0.918034 0.530948 O\n0.759997 0.150936 0.132216 O\n0.935333 0.872744 0.468313 O\n0.718691 0.081924 0.825909 O\n0.788520 0.081966 0.969052 O\n0.740003 0.150936 0.632216 O\n0.228734 0.227003 0.710673 O\n0.271266 0.227003 0.210673 O\n0.273782 0.518290 0.205817 O\n0.726218 0.481710 0.794183 O\n0.710934 0.433041 0.987299 O\n0.071585 0.572049 0.902366 O\n0.211480 0.918034 0.030948 O\n0.728734 0.772997 0.789327 O\n0.210934 0.566959 0.512701 O\n0.364713 0.246824 0.839041 O\n0.281309 0.918076 0.174091 O\n0.053813 0.261143 0.824355 O\n0.781309 0.081924 0.325909 O\n0.240003 0.849064 0.867784 O\n0.435333 0.127256 0.031687 O\n0.635287 0.753176 0.160959 O\n0.428415 0.572049 0.402366 O\n0.375158 0.587004 0.865001 O\n0.571585 0.427951 0.597634 O\n0.946187 0.738857 0.175645 O\n0.928415 0.427951 0.097634 O\n0.773782 0.481710 0.294183 O\n0.771266 0.772997 0.289327 O\n0.131387 0.182416 0.047085 O\n0.368613 0.182416 0.547085 O\n0.226218 0.518290 0.705817 O\n0.218691 0.918076 0.674091 O\n0.564667 0.872744 0.968313 O\n0.135287 0.246824 0.339041 O\n0.631387 0.817584 0.452915 O\n0.789066 0.433041 0.487299 O\n0.864713 0.753176 0.660959 O\n0.446187 0.261143 0.324355 O\n0.624842 0.412996 0.134999 O\n0.868613 0.817584 0.952915 O\n0.124842 0.587004 0.365001 O\n0.711480 0.081966 0.469052 O\n0.553813 0.738857 0.675645 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 3.063331993148237,
"density_atomic": 0.08028491284100342,
"volume": 1046.2737895269806,
"volume_molar": 7.500961945273918,
"formula_full": "Li12 Co12 P12 O48",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
"energy": -609.75698984,
"energy_per_atom": -7.259011783809523,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -557.12498984,
"band_gap": 3.09,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 36.2148895,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.086000Z",
"spacegroup": 14
}
]
}