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{
"id": "mp-1047337",
"created_at": "2022-09-04T14:39:20.781957Z",
"structure_string": "Mg4 Mo8 O16\n1.0\n3.140248 0.000000 0.000000\n0.000000 9.614499 0.000000\n0.000000 0.000000 11.028019\nMg Mo O\n4 8 16\ndirect\n0.750000 0.748074 0.842304 Mg\n0.250000 0.251926 0.157696 Mg\n0.750000 0.248074 0.657696 Mg\n0.250000 0.751926 0.342304 Mg\n0.250000 0.898207 0.598572 Mo\n0.750000 0.601793 0.098572 Mo\n0.250000 0.398207 0.901428 Mo\n0.750000 0.101793 0.401428 Mo\n0.750000 0.049746 0.877965 Mo\n0.250000 0.950254 0.122035 Mo\n0.750000 0.549746 0.622035 Mo\n0.250000 0.450254 0.377965 Mo\n0.250000 0.399929 0.571430 O\n0.750000 0.600071 0.428570 O\n0.250000 0.899929 0.928570 O\n0.750000 0.100071 0.071430 O\n0.250000 0.575308 0.221799 O\n0.750000 0.424692 0.778201 O\n0.250000 0.075308 0.278201 O\n0.750000 0.924692 0.721799 O\n0.250000 0.118866 0.545691 O\n0.750000 0.881134 0.454309 O\n0.250000 0.618866 0.954309 O\n0.750000 0.381134 0.045691 O\n0.750000 0.309892 0.314480 O\n0.250000 0.690108 0.685520 O\n0.250000 0.190108 0.814480 O\n0.750000 0.809892 0.185520 O\n",
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{
"id": "mp-1191105",
"created_at": "2022-09-04T14:39:08.014642Z",
"structure_string": "Re1 Ru2 N10 Cl10\n1.0\n3.991952 6.247857 0.000000\n-3.991952 6.247857 0.000000\n0.000000 2.824132 12.803947\nRe Ru N Cl\n1 2 10 10\ndirect\n0.000000 0.000000 0.500000 Re\n0.407946 0.407946 0.821846 Ru\n0.592054 0.592054 0.178154 Ru\n0.186660 0.327100 0.711901 N\n0.327100 0.186660 0.711901 N\n0.813340 0.672900 0.288099 N\n0.672900 0.813340 0.288099 N\n0.191738 0.538881 0.896551 N\n0.538881 0.191738 0.896551 N\n0.808262 0.461119 0.103449 N\n0.461119 0.808262 0.103449 N\n0.556781 0.556781 0.783053 N\n0.443219 0.443219 0.216947 N\n0.188625 0.188625 0.477873 Cl\n0.811375 0.811375 0.522127 Cl\n0.978448 0.978448 0.681164 Cl\n0.021552 0.021552 0.318836 Cl\n0.291975 0.708025 0.500000 Cl\n0.708025 0.291975 0.500000 Cl\n0.079408 0.079408 0.966383 Cl\n0.920592 0.920592 0.033617 Cl\n0.672785 0.672785 0.815966 Cl\n0.327215 0.327215 0.184034 Cl\n",
"nsites": 23,
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"elements": [
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"chemical_system": "Cl-N-Re-Ru",
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"density_atomic": 0.03601119896003984,
"volume": 638.6902037202972,
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"formula_full": "Re1 Ru2 N10 Cl10",
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{
"id": "mp-556790",
"created_at": "2022-09-04T14:39:38.747740Z",
"structure_string": "Ba4 V8 Te4 O32\n1.0\n5.694759 0.000000 0.000000\n0.000000 9.897280 0.000000\n0.000000 5.586576 13.538043\nBa V Te O\n4 8 4 32\ndirect\n0.312875 0.755263 0.836527 Ba\n0.687125 0.244737 0.163473 Ba\n0.187125 0.755263 0.336527 Ba\n0.812875 0.244737 0.663473 Ba\n0.841427 0.004671 0.913437 V\n0.152098 0.518736 0.137498 V\n0.341427 0.995329 0.586563 V\n0.158573 0.995329 0.086563 V\n0.658573 0.004671 0.413437 V\n0.847902 0.481264 0.862502 V\n0.347902 0.518736 0.637498 V\n0.652098 0.481264 0.362502 V\n0.163283 0.283509 0.408720 Te\n0.663283 0.716491 0.091280 Te\n0.336717 0.283509 0.908720 Te\n0.836717 0.716491 0.591280 Te\n0.115376 0.156629 0.545322 O\n0.635977 0.137306 0.860741 O\n0.899901 0.395036 0.441071 O\n0.008687 0.012613 0.180353 O\n0.880969 0.576324 0.065399 O\n0.865905 0.433537 0.763799 O\n0.364023 0.862694 0.139259 O\n0.380969 0.423676 0.434601 O\n0.172541 0.335756 0.175713 O\n0.365905 0.566463 0.736201 O\n0.491313 0.012613 0.680353 O\n0.619031 0.576324 0.565399 O\n0.399901 0.604964 0.058929 O\n0.384624 0.156629 0.045322 O\n0.884624 0.843371 0.454678 O\n0.672541 0.664244 0.324287 O\n0.327459 0.335756 0.675713 O\n0.600099 0.395036 0.941071 O\n0.634095 0.433537 0.263799 O\n0.450463 0.124269 0.453038 O\n0.049537 0.124269 0.953038 O\n0.549537 0.875731 0.546962 O\n0.135977 0.862694 0.639259 O\n0.508687 0.987387 0.319647 O\n0.827459 0.664244 0.824287 O\n0.950463 0.875731 0.046962 O\n0.119031 0.423676 0.934601 O\n0.134095 0.566463 0.236201 O\n0.991313 0.987387 0.819647 O\n0.100099 0.604964 0.558929 O\n0.615376 0.843371 0.954678 O\n0.864023 0.137306 0.360741 O\n",
"nsites": 48,
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"elements": [
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],
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"density": 4.307211999860557,
"density_atomic": 0.06290629998702975,
"volume": 763.0396321178771,
"volume_molar": 9.573191812650984,
"formula_full": "Ba4 V8 Te4 O32",
"formula_reduced": "BaV2TeO8",
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"energy": -366.45030441,
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"updated_at": "2021-11-28T01:34:25.596000Z",
"spacegroup": 14
},
{
"id": "mp-777053",
"created_at": "2022-09-04T14:39:19.955860Z",
"structure_string": "Li4 Mn3 Fe2 Sn3 O16\n1.0\n6.103796 0.000000 0.000000\n3.029174 5.324412 0.000000\n0.168986 0.029544 9.640162\nLi Mn Fe Sn O\n4 3 2 3 16\ndirect\n0.325406 0.332312 0.114198 Li\n0.018228 0.013260 0.006867 Li\n0.011154 0.010049 0.498572 Li\n0.661182 0.666502 0.604401 Li\n0.168401 0.169539 0.779757 Mn\n0.341942 0.830454 0.286197 Mn\n0.825117 0.340471 0.283245 Mn\n0.334181 0.326630 0.503979 Fe\n0.656400 0.662299 0.009962 Fe\n0.168651 0.658414 0.787611 Sn\n0.658815 0.168422 0.788670 Sn\n0.833041 0.828094 0.286646 Sn\n0.171479 0.674942 0.401619 O\n0.482644 0.477991 0.653508 O\n0.336936 0.340175 0.909005 O\n0.991729 0.989752 0.681445 O\n0.024784 0.987569 0.190789 O\n0.679697 0.169733 0.398584 O\n0.039096 0.470582 0.657646 O\n0.471189 0.039392 0.659861 O\n0.835736 0.837534 0.912623 O\n0.182378 0.152530 0.395399 O\n0.510080 0.957880 0.160761 O\n0.953358 0.508969 0.161453 O\n0.643416 0.680526 0.398103 O\n0.328056 0.843614 0.897143 O\n0.503247 0.535878 0.164448 O\n0.843357 0.326787 0.899670 O\n",
"nsites": 28,
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"elements": [
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],
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"volume": 313.29682665725346,
"volume_molar": 6.738277106397502,
"formula_full": "Li4 Mn3 Fe2 Sn3 O16",
"formula_reduced": "Li4Mn3Fe2Sn3O16",
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"spacegroup": 1
},
{
"id": "mp-1192187",
"created_at": "2022-09-04T14:39:44.770761Z",
"structure_string": "Na12 Tl12\n1.0\n6.726052 -7.077298 0.000000\n6.726052 7.077298 0.000000\n0.000000 0.000000 7.792826\nNa Tl\n12 12\ndirect\n0.933463 0.566537 0.250000 Na\n0.566537 0.933463 0.750000 Na\n0.066537 0.433463 0.750000 Na\n0.433463 0.066537 0.250000 Na\n0.156084 0.156084 0.000000 Na\n0.656084 0.656084 0.500000 Na\n0.843916 0.843916 0.000000 Na\n0.343916 0.343916 0.500000 Na\n0.208688 0.791312 0.939939 Na\n0.791312 0.208688 0.060061 Na\n0.291313 0.708688 0.439939 Na\n0.708688 0.291313 0.560061 Na\n0.244764 0.473304 0.129333 Tl\n0.473304 0.244764 0.870667 Tl\n0.973304 0.744764 0.629333 Tl\n0.744764 0.973304 0.370667 Tl\n0.755236 0.526696 0.870667 Tl\n0.526696 0.755236 0.129333 Tl\n0.026696 0.255236 0.370667 Tl\n0.255236 0.026696 0.629333 Tl\n0.570037 0.429963 0.202322 Tl\n0.429963 0.570037 0.797678 Tl\n0.929963 0.070037 0.702322 Tl\n0.070037 0.929963 0.297678 Tl\n",
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"spacegroup": 64
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{
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"created_at": "2022-09-04T14:39:42.795016Z",
"structure_string": "Ti1 Mn1 N2\n1.0\n2.843095 0.646388 0.175639\n3.053801 6.433988 -0.494682\n4.934620 17.506978 0.642047\nTi Mn N\n1 1 2\ndirect\n0.000000 0.993176 0.502246 Ti\n1.000000 0.005878 0.997920 Mn\n1.000000 0.515545 0.575166 N\n1.000000 0.485301 0.424667 N\n",
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"formula_full": "Ti1 Mn1 N2",
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{
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"structure_string": "Pm3 Pd1\n1.0\n-2.264833 2.264833 5.388190\n2.264833 -2.264833 5.388190\n2.264833 2.264833 -5.388190\nPm Pd\n3 1\ndirect\n0.750000 0.250000 0.500000 Pm\n0.250000 0.750000 0.500000 Pm\n0.500000 0.500000 0.000000 Pm\n0.000000 0.000000 0.000000 Pd\n",
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{
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"structure_string": "Ge3 Pd1\n1.0\n4.142023 0.000000 0.000000\n0.000000 4.142023 0.000000\n0.000000 0.000000 4.142023\nGe Pd\n3 1\ndirect\n0.000000 0.500000 0.500000 Ge\n0.500000 0.000000 0.500000 Ge\n0.500000 0.500000 0.000000 Ge\n0.000000 0.000000 0.000000 Pd\n",
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{
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"structure_string": "Ce2 Al2 O6\n1.0\n-2.685176 2.700341 3.778311\n2.685176 -2.700341 3.778311\n2.685176 2.700341 -3.778311\nCe Al O\n2 2 6\ndirect\n0.248160 0.750000 0.498160 Ce\n0.751840 0.250000 0.501840 Ce\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.221383 0.221383 0.500000 O\n0.778617 0.278617 0.000000 O\n0.778618 0.778618 0.500000 O\n0.221383 0.721382 0.000000 O\n0.304818 0.250000 0.054818 O\n0.695182 0.750000 0.945182 O\n",
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{
"id": "mp-505769",
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"structure_string": "Eu2 Cu4 Sb4\n1.0\n4.527503 0.000000 0.000000\n0.000000 4.527503 0.000000\n0.000000 0.000000 10.890592\nEu Cu Sb\n2 4 4\ndirect\n0.000000 0.500000 0.761469 Eu\n0.500000 0.000000 0.238531 Eu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.362232 Cu\n0.500000 0.000000 0.637768 Cu\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.500000 Sb\n0.000000 0.500000 0.129997 Sb\n0.500000 0.000000 0.870003 Sb\n",
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{
"id": "mp-18667",
"created_at": "2022-09-04T14:39:38.133444Z",
"structure_string": "Tb4 Ge8 Ir4\n1.0\n-2.146980 4.465082 8.093317\n2.146980 -4.465082 8.093317\n2.146980 4.465082 -8.093317\nTb Ge Ir\n4 8 4\ndirect\n0.705378 0.205378 0.500000 Tb\n0.262391 0.000000 0.262391 Tb\n0.294622 0.794622 0.500000 Tb\n0.737609 0.000000 0.737609 Tb\n0.047696 0.200849 0.846847 Ge\n0.952304 0.799151 0.153153 Ge\n0.645999 0.799151 0.846847 Ge\n0.354001 0.200849 0.153153 Ge\n0.576927 0.576927 0.000000 Ge\n0.921981 0.421981 0.500000 Ge\n0.078019 0.578019 0.500000 Ge\n0.423073 0.423073 0.000000 Ge\n0.605491 0.354571 0.250919 Ir\n0.394509 0.645429 0.749081 Ir\n0.896348 0.645429 0.250919 Ir\n0.103652 0.354571 0.749081 Ir\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Tb",
"Ge",
"Ir"
],
"chemical_system": "Ge-Ir-Tb",
"density": 10.624694090446262,
"density_atomic": 0.05155561861122397,
"volume": 310.3444480155399,
"volume_molar": 11.680862187713025,
"formula_full": "Tb4 Ge8 Ir4",
"formula_reduced": "TbGe2Ir",
"formula_anonymous": "ABC2",
"energy": -103.78208609,
"energy_per_atom": -6.486380380625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.78208609,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003464,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.610000Z",
"spacegroup": 71
},
{
"id": "mp-1197268",
"created_at": "2022-09-04T14:39:22.322747Z",
"structure_string": "Ge2 C48 F40\n1.0\n-8.625228 8.625228 4.046633\n8.625228 -8.625228 4.046633\n8.625228 8.625228 -4.046633\nGe C F\n2 48 40\ndirect\n0.250000 0.750000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.319057 0.828936 0.363812 C\n0.465124 0.955246 0.636188 C\n0.784876 0.794754 0.863812 C\n0.930943 0.921064 0.136188 C\n0.044754 0.680943 0.509879 C\n0.171064 0.534876 0.490121 C\n0.078936 0.215124 0.009879 C\n0.205246 0.069057 0.990121 C\n0.205877 0.787265 0.285445 C\n0.501820 0.920432 0.714555 C\n0.748180 0.829568 0.785445 C\n0.044123 0.962735 0.214555 C\n0.079568 0.794123 0.581388 C\n0.212735 0.498180 0.418612 C\n0.037265 0.251820 0.081388 C\n0.170432 0.955877 0.918612 C\n0.240259 0.628300 0.068194 C\n0.560107 0.172065 0.931806 C\n0.689893 0.577935 0.568194 C\n0.009741 0.121700 0.431806 C\n0.827935 0.759741 0.388042 C\n0.371700 0.439893 0.611958 C\n0.878300 0.310107 0.888042 C\n0.422065 0.990259 0.111958 C\n0.970571 0.142651 0.518024 C\n0.624627 0.452547 0.481976 C\n0.625373 0.297453 0.018024 C\n0.279429 0.607349 0.981976 C\n0.547453 0.029429 0.172080 C\n0.857349 0.375373 0.827920 C\n0.392651 0.374627 0.672080 C\n0.702547 0.720571 0.327920 C\n0.581608 0.009703 0.275273 C\n0.734430 0.306335 0.724727 C\n0.515570 0.443665 0.775273 C\n0.668392 0.740297 0.224727 C\n0.693665 0.418392 0.428095 C\n0.990297 0.265570 0.571905 C\n0.259703 0.484430 0.928095 C\n0.556335 0.331608 0.071905 C\n0.491313 0.930442 0.352002 C\n0.578440 0.139311 0.647998 C\n0.671560 0.610689 0.852002 C\n0.758687 0.819558 0.147998 C\n0.860689 0.508687 0.439129 C\n0.069558 0.421560 0.560871 C\n0.180442 0.328440 0.939129 C\n0.389311 0.241313 0.060871 C\n0.047035 0.701568 0.276516 F\n0.425052 0.770519 0.723484 F\n0.824948 0.979481 0.776516 F\n0.202965 0.048432 0.223484 F\n0.229481 0.952965 0.654533 F\n0.298432 0.574948 0.345467 F\n0.951568 0.175052 0.154533 F\n0.020519 0.797035 0.845467 F\n0.284082 0.926819 0.135628 F\n0.791191 0.148454 0.864372 F\n0.458809 0.601545 0.635628 F\n0.965918 0.823181 0.364372 F\n0.851545 0.715918 0.642737 F\n0.073181 0.208809 0.357263 F\n0.176819 0.541191 0.142737 F\n0.398454 0.034082 0.857263 F\n0.680686 0.111647 0.123559 F\n0.988088 0.557127 0.876441 F\n0.261912 0.192873 0.623559 F\n0.569314 0.638353 0.376441 F\n0.442873 0.319314 0.430960 F\n0.888353 0.011912 0.569040 F\n0.361647 0.738088 0.930960 F\n0.807127 0.430686 0.069040 F\n0.742222 0.086689 0.296982 F\n0.789707 0.445240 0.703018 F\n0.460293 0.304760 0.796982 F\n0.507778 0.663311 0.203018 F\n0.554760 0.257778 0.344467 F\n0.913311 0.210293 0.655533 F\n0.336689 0.539707 0.844467 F\n0.695240 0.492222 0.155533 F\n0.581800 0.946768 0.436577 F\n0.510191 0.145223 0.563423 F\n0.739809 0.604777 0.936577 F\n0.668200 0.803232 0.063423 F\n0.854777 0.418200 0.364968 F\n0.053232 0.489809 0.635032 F\n0.196768 0.260191 0.864968 F\n0.395223 0.331800 0.135032 F\n",
"nsites": 90,
"nelements": 3,
"elements": [
"Ge",
"C",
"F"
],
"chemical_system": "C-F-Ge",
"density": 2.0432575548544554,
"density_atomic": 0.07473904274442215,
"volume": 1204.1898945342966,
"volume_molar": 8.057556718505655,
"formula_full": "Ge2 C48 F40",
"formula_reduced": "Ge(C6F5)4",
"formula_anonymous": "AB20C24",
"energy": -558.37259325,
"energy_per_atom": -6.204139925000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -539.89259325,
"band_gap": 0.5082,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9997568,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.614000Z",
"spacegroup": 88
}
]
}