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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",
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"spacegroup": 14
},
{
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"created_at": "2022-09-04T14:45:08.630622Z",
"structure_string": "Rb8 Mn4 V8 O28\n1.0\n8.758170 0.000000 0.000000\n0.000000 8.758170 0.000000\n0.000000 0.000000 12.059098\nRb Mn V O\n8 4 8 28\ndirect\n0.150619 0.849381 0.500000 Rb\n0.650619 0.650619 0.000000 Rb\n0.349381 0.349381 0.000000 Rb\n0.849381 0.150619 0.500000 Rb\n0.679627 0.679627 0.500000 Rb\n0.820373 0.179627 0.000000 Rb\n0.179627 0.820373 0.000000 Rb\n0.320373 0.320373 0.500000 Rb\n0.000000 0.500000 0.750000 Mn\n0.000000 0.500000 0.250000 Mn\n0.500000 0.000000 0.750000 Mn\n0.500000 0.000000 0.250000 Mn\n0.639149 0.360851 0.716072 V\n0.360851 0.639149 0.716072 V\n0.360851 0.639149 0.283928 V\n0.860851 0.860851 0.216072 V\n0.139149 0.139149 0.216072 V\n0.860851 0.860851 0.783928 V\n0.139149 0.139149 0.783928 V\n0.639149 0.360851 0.283928 V\n0.640222 0.359778 0.855536 O\n0.359778 0.640222 0.855536 O\n0.359778 0.640222 0.144464 O\n0.859778 0.859778 0.355536 O\n0.140222 0.140222 0.355536 O\n0.859778 0.859778 0.644464 O\n0.140222 0.140222 0.644464 O\n0.640222 0.359778 0.144464 O\n0.500000 0.500000 0.663626 O\n0.000000 0.000000 0.163626 O\n0.000000 0.000000 0.836374 O\n0.500000 0.500000 0.336374 O\n0.183498 0.586693 0.337477 O\n0.816502 0.413307 0.337477 O\n0.586693 0.183498 0.662523 O\n0.086693 0.316502 0.837477 O\n0.913307 0.683498 0.837477 O\n0.316502 0.086693 0.162523 O\n0.683498 0.913307 0.162523 O\n0.413307 0.816502 0.662523 O\n0.586693 0.183498 0.337477 O\n0.316502 0.086693 0.837477 O\n0.683498 0.913307 0.837477 O\n0.086693 0.316502 0.162523 O\n0.913307 0.683498 0.162523 O\n0.413307 0.816502 0.337477 O\n0.183498 0.586693 0.662523 O\n0.816502 0.413307 0.662523 O\n",
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"formula_full": "Rb8 Mn4 V8 O28",
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},
{
"id": "mp-776504",
"created_at": "2022-09-04T14:40:28.756976Z",
"structure_string": "Li6 Mn3 V3 P6 O24 F6\n1.0\n5.190327 0.000000 0.000000\n-2.425034 7.138734 0.000000\n-0.687111 -1.213700 14.863756\nLi Mn V P O F\n6 3 3 6 24 6\ndirect\n0.769539 0.849650 0.038954 Li\n0.565482 0.485226 0.294600 Li\n0.230461 0.150350 0.961046 Li\n0.434518 0.514774 0.705400 Li\n0.103053 0.185765 0.372433 Li\n0.896947 0.814235 0.627567 Li\n0.834273 0.833592 0.832891 Mn\n0.500000 0.000000 0.500000 Mn\n0.165727 0.166408 0.167109 Mn\n0.832963 0.332826 0.833498 V\n0.500000 0.500000 0.500000 V\n0.167037 0.667174 0.166502 V\n0.722758 0.283906 0.049132 P\n0.608198 0.049116 0.285523 P\n0.391802 0.950884 0.714477 P\n0.277242 0.716094 0.950868 P\n0.063070 0.621382 0.381113 P\n0.936930 0.378618 0.618887 P\n0.817591 0.180601 0.570276 O\n0.692859 0.048182 0.386986 O\n0.595873 0.835141 0.723316 O\n0.492309 0.853085 0.237462 O\n0.638693 0.286009 0.948127 O\n0.791821 0.504716 0.418439 O\n0.733359 0.493170 0.611684 O\n0.447538 0.166744 0.085710 O\n0.507691 0.146915 0.762538 O\n0.404127 0.164859 0.276684 O\n0.307141 0.951818 0.613014 O\n0.552462 0.833256 0.914290 O\n0.115065 0.834525 0.750446 O\n0.361307 0.713991 0.051873 O\n0.266641 0.506830 0.388316 O\n0.159236 0.519582 0.903574 O\n0.208179 0.495284 0.581561 O\n0.927986 0.168394 0.057486 O\n0.884935 0.165475 0.249554 O\n0.025401 0.372645 0.719262 O\n0.182409 0.819399 0.429724 O\n0.072014 0.831606 0.942514 O\n0.974599 0.627355 0.280738 O\n0.840764 0.480418 0.096426 O\n0.672388 0.535278 0.808286 F\n0.659734 0.780827 0.525173 F\n0.340266 0.219173 0.474827 F\n0.327612 0.464722 0.191714 F\n0.004970 0.868654 0.141082 F\n0.995030 0.131346 0.858918 F\n",
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],
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"density": 3.145081462447179,
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"volume": 550.737295133158,
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"formula_full": "Li6 Mn3 V3 P6 O24 F6",
"formula_reduced": "Li2MnVP2(O4F)2",
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"energy": -360.24934122,
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"updated_at": "2021-11-28T01:35:01.444000Z",
"spacegroup": 2
},
{
"id": "mp-1204277",
"created_at": "2022-09-04T14:41:08.929080Z",
"structure_string": "Ho2 Te1 Mo6 O46\n1.0\n8.686815 -0.542864 -1.421749\n-5.114446 8.910574 -1.015867\n0.298226 -0.248129 12.086701\nHo Te Mo O\n2 1 6 46\ndirect\n0.015182 0.999853 0.310069 Ho\n0.984818 0.000147 0.689931 Ho\n0.500000 0.500000 0.500000 Te\n0.476724 0.233991 0.647906 Mo\n0.523277 0.766009 0.352094 Mo\n0.314650 0.455254 0.742344 Mo\n0.685349 0.544746 0.257656 Mo\n0.343214 0.716348 0.602411 Mo\n0.656786 0.283652 0.397589 Mo\n0.280937 0.307773 0.535576 O\n0.719063 0.692227 0.464424 O\n0.518965 0.611227 0.649420 O\n0.481035 0.388773 0.350580 O\n0.638863 0.415941 0.564124 O\n0.361137 0.584059 0.435876 O\n0.491568 0.389903 0.755416 O\n0.508432 0.610097 0.244584 O\n0.190962 0.527936 0.653320 O\n0.809038 0.472064 0.346680 O\n0.429188 0.133025 0.469569 O\n0.570812 0.866975 0.530431 O\n0.641266 0.208480 0.710491 O\n0.358734 0.791520 0.289509 O\n0.257740 0.072491 0.656612 O\n0.742260 0.927509 0.343388 O\n0.382463 0.570183 0.877040 O\n0.617537 0.429817 0.122960 O\n0.126147 0.264807 0.742701 O\n0.873853 0.735193 0.257299 O\n0.186545 0.738333 0.521157 O\n0.813455 0.261667 0.478843 O\n0.441038 0.859097 0.728071 O\n0.558962 0.140903 0.271929 O\n0.137861 0.890194 0.120566 O\n0.862139 0.109806 0.879434 O\n0.116922 0.202204 0.452020 O\n0.883078 0.797796 0.547980 O\n0.258665 0.016057 0.401280 O\n0.741335 0.983943 0.598720 O\n0.016884 0.152870 0.189419 O\n0.983116 0.847130 0.810581 O\n0.981178 0.264507 0.238154 O\n0.018822 0.735493 0.761846 O\n0.753613 0.830664 0.051311 O\n0.246387 0.169336 0.948689 O\n0.995794 0.635263 0.818930 O\n0.004206 0.364737 0.181070 O\n0.786202 0.289100 0.975657 O\n0.213798 0.710900 0.024343 O\n0.743754 0.062989 0.935445 O\n0.256246 0.937011 0.064555 O\n0.241494 0.269594 0.012800 O\n0.758506 0.730406 0.987200 O\n0.907736 0.342687 0.923783 O\n0.092264 0.657313 0.076217 O\n",
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"spacegroup": 2
},
{
"id": "mp-567252",
"created_at": "2022-09-04T14:40:27.467824Z",
"structure_string": "Nb12 Se48 I4\n1.0\n9.784904 0.000000 0.000000\n0.000000 9.784904 0.000000\n0.000000 0.000000 19.416914\nNb Se I\n12 48 4\ndirect\n0.000000 0.500000 0.589405 Nb\n0.000000 0.500000 0.089405 Nb\n0.500000 0.000000 0.572107 Nb\n0.000000 0.500000 0.760437 Nb\n0.500000 0.000000 0.739563 Nb\n0.500000 0.000000 0.072107 Nb\n0.000000 0.500000 0.260437 Nb\n0.000000 0.500000 0.427893 Nb\n0.500000 0.000000 0.239563 Nb\n0.000000 0.500000 0.927893 Nb\n0.500000 0.000000 0.910595 Nb\n0.500000 0.000000 0.410595 Nb\n0.545221 0.210205 0.318729 Se\n0.950746 0.711119 0.837737 Se\n0.549254 0.211119 0.662263 Se\n0.818684 0.374227 0.848263 Se\n0.374227 0.181316 0.151737 Se\n0.780968 0.482427 0.508975 Se\n0.450746 0.788881 0.662263 Se\n0.045221 0.289795 0.181271 Se\n0.954779 0.710205 0.181271 Se\n0.049254 0.288881 0.837737 Se\n0.454779 0.789795 0.318729 Se\n0.125773 0.681316 0.348263 Se\n0.895028 0.695526 0.509105 Se\n0.122855 0.683177 0.669182 Se\n0.982427 0.280968 0.008975 Se\n0.280968 0.017573 0.991025 Se\n0.789795 0.545221 0.681271 Se\n0.316823 0.122855 0.330818 Se\n0.719032 0.982427 0.991025 Se\n0.289795 0.954779 0.818729 Se\n0.517573 0.780968 0.491025 Se\n0.318684 0.125773 0.651737 Se\n0.219032 0.517573 0.508975 Se\n0.710205 0.045221 0.818729 Se\n0.622855 0.816823 0.830818 Se\n0.181316 0.625773 0.848263 Se\n0.816823 0.377145 0.169182 Se\n0.210205 0.454779 0.681271 Se\n0.183177 0.622855 0.169182 Se\n0.395028 0.804474 0.990895 Se\n0.681316 0.874227 0.651737 Se\n0.195526 0.395028 0.009105 Se\n0.482427 0.219032 0.491025 Se\n0.211119 0.450746 0.337737 Se\n0.877145 0.316823 0.669182 Se\n0.604972 0.195526 0.990895 Se\n0.288881 0.950746 0.162263 Se\n0.711119 0.049254 0.162263 Se\n0.874227 0.318684 0.348263 Se\n0.625773 0.818684 0.151737 Se\n0.017573 0.719032 0.008975 Se\n0.695526 0.104972 0.490895 Se\n0.104972 0.304474 0.509105 Se\n0.377145 0.183177 0.830818 Se\n0.788881 0.549254 0.337737 Se\n0.304474 0.895028 0.490895 Se\n0.804474 0.604972 0.009105 Se\n0.683177 0.877145 0.330818 Se\n0.500000 0.500000 0.869996 I\n0.000000 0.000000 0.369996 I\n0.500000 0.500000 0.130004 I\n0.000000 0.000000 0.630004 I\n",
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{
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"structure_string": "Ca4 H16 N24 O8\n1.0\n6.181345 0.000000 0.000000\n0.000000 7.939714 0.000000\n0.000000 4.645947 11.242937\nCa H N O\n4 16 24 8\ndirect\n0.250515 0.322307 0.487616 Ca\n0.249485 0.322307 0.987616 Ca\n0.749485 0.677693 0.512384 Ca\n0.750515 0.677693 0.012384 Ca\n0.301281 0.576644 0.620863 H\n0.198719 0.576644 0.120863 H\n0.698719 0.423356 0.379137 H\n0.801281 0.423356 0.879137 H\n0.451943 0.411645 0.696401 H\n0.048057 0.411645 0.196401 H\n0.548057 0.588355 0.303599 H\n0.951943 0.588355 0.803599 H\n0.971557 0.314168 0.689657 H\n0.528443 0.314168 0.189657 H\n0.028443 0.685832 0.310343 H\n0.471557 0.685832 0.810343 H\n0.799468 0.277444 0.606400 H\n0.700532 0.277444 0.106400 H\n0.200532 0.722556 0.393600 H\n0.299468 0.722556 0.893600 H\n0.930450 0.299921 0.354236 N\n0.569550 0.299921 0.854236 N\n0.069550 0.700079 0.645764 N\n0.430450 0.700079 0.145764 N\n0.581717 0.140142 0.598831 N\n0.918283 0.140142 0.098831 N\n0.418283 0.859858 0.401169 N\n0.081717 0.859858 0.901169 N\n0.899740 0.141608 0.373734 N\n0.600260 0.141608 0.873734 N\n0.100260 0.858392 0.626266 N\n0.399740 0.858392 0.126266 N\n0.596352 0.979841 0.629796 N\n0.903648 0.979841 0.129796 N\n0.403648 0.020159 0.370204 N\n0.096352 0.020159 0.870204 N\n0.874910 0.987740 0.391145 N\n0.625090 0.987740 0.891145 N\n0.125090 0.012260 0.608855 N\n0.374910 0.012260 0.108855 N\n0.608093 0.819403 0.660540 N\n0.891907 0.819403 0.160540 N\n0.391907 0.180597 0.339460 N\n0.108093 0.180597 0.839460 N\n0.412243 0.489253 0.613144 O\n0.087757 0.489253 0.113144 O\n0.587757 0.510747 0.386856 O\n0.912243 0.510747 0.886856 O\n0.912379 0.368006 0.607761 O\n0.587621 0.368006 0.107761 O\n0.087621 0.631994 0.392239 O\n0.412379 0.631994 0.892239 O\n",
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"volume_molar": 6.944279132496708,
"formula_full": "Sc20 O19",
"formula_reduced": "Sc20O19",
"formula_anonymous": "A19B20",
"energy": -343.98406608000005,
"energy_per_atom": -8.820104258461539,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -330.93106608000005,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0054422,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.435000Z",
"spacegroup": 87
}
]
}