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{
"id": "mp-560036",
"created_at": "2022-09-04T14:48:20.244898Z",
"structure_string": "Li8 Ca12 Be12 Si12 O48 F8\n1.0\n-6.500545 6.500545 6.500545\n6.500545 -6.500545 6.500545\n6.500545 6.500545 -6.500545\nLi Ca Be Si O F\n8 12 12 12 48 8\ndirect\n0.000000 0.039443 0.500000 Li\n0.500000 0.000000 0.039443 Li\n0.039443 0.500000 0.000000 Li\n0.542867 0.500000 0.000000 Li\n0.500000 0.000000 0.542867 Li\n0.957133 0.957133 0.957133 Li\n0.460557 0.460557 0.460557 Li\n0.000000 0.542867 0.500000 Li\n0.163982 0.413982 0.750000 Ca\n0.844144 0.750000 0.594144 Ca\n0.905856 0.655856 0.250000 Ca\n0.594144 0.844144 0.750000 Ca\n0.413982 0.750000 0.163982 Ca\n0.336018 0.086018 0.250000 Ca\n0.750000 0.594144 0.844144 Ca\n0.250000 0.905856 0.655856 Ca\n0.250000 0.336018 0.086018 Ca\n0.750000 0.163982 0.413982 Ca\n0.655856 0.250000 0.905856 Ca\n0.086018 0.250000 0.336018 Ca\n0.464741 0.701127 0.424420 Be\n0.798873 0.263614 0.723294 Be\n0.040320 0.075580 0.776706 Be\n0.075580 0.776706 0.040320 Be\n0.424420 0.464741 0.701127 Be\n0.459680 0.236386 0.035259 Be\n0.701127 0.424420 0.464741 Be\n0.035259 0.459680 0.236386 Be\n0.263614 0.723294 0.798873 Be\n0.776706 0.040320 0.075580 Be\n0.723294 0.798873 0.263614 Be\n0.236386 0.035259 0.459680 Be\n0.956063 0.531600 0.735411 Si\n0.924463 0.203811 0.968400 Si\n0.968400 0.924463 0.203811 Si\n0.575537 0.543937 0.279348 Si\n0.543937 0.279348 0.575537 Si\n0.296189 0.220652 0.764589 Si\n0.531600 0.735411 0.956063 Si\n0.735411 0.956063 0.531600 Si\n0.220652 0.764589 0.296189 Si\n0.203811 0.968400 0.924463 Si\n0.764589 0.296189 0.220652 Si\n0.279348 0.575537 0.543937 Si\n0.638658 0.824073 0.548921 O\n0.675927 0.314585 0.724847 O\n0.360163 0.685536 0.910034 O\n0.314585 0.724847 0.675927 O\n0.775153 0.089737 0.951079 O\n0.861342 0.410263 0.185415 O\n0.910034 0.360163 0.685536 O\n0.903954 0.992197 0.612877 O\n0.992197 0.612877 0.903954 O\n0.049871 0.325373 0.139837 O\n0.380558 0.384796 0.790048 O\n0.174627 0.224498 0.814464 O\n0.548921 0.638658 0.824073 O\n0.275502 0.450129 0.589966 O\n0.685536 0.910034 0.360163 O\n0.115204 0.495762 0.405252 O\n0.495762 0.405252 0.115204 O\n0.612877 0.903954 0.992197 O\n0.088242 0.596046 0.208923 O\n0.325373 0.139837 0.049871 O\n0.909490 0.004238 0.119442 O\n0.951079 0.775153 0.089737 O\n0.411758 0.620680 0.507803 O\n0.790048 0.380558 0.384796 O\n0.384796 0.790048 0.380558 O\n0.094748 0.590510 0.709952 O\n0.208923 0.088242 0.596046 O\n0.410263 0.185415 0.861342 O\n0.450129 0.589966 0.275502 O\n0.709952 0.094748 0.590510 O\n0.185415 0.861342 0.410263 O\n0.620680 0.507803 0.411758 O\n0.879320 0.291077 0.887123 O\n0.596046 0.208923 0.088242 O\n0.089737 0.951079 0.775153 O\n0.405252 0.115204 0.495762 O\n0.507803 0.411758 0.620680 O\n0.119442 0.909490 0.004238 O\n0.224498 0.814464 0.174627 O\n0.589966 0.275502 0.450129 O\n0.291077 0.887123 0.879320 O\n0.139837 0.049871 0.325373 O\n0.590510 0.709952 0.094748 O\n0.724847 0.675927 0.314585 O\n0.824073 0.548921 0.638658 O\n0.814464 0.174627 0.224498 O\n0.004238 0.119442 0.909490 O\n0.887123 0.879320 0.291077 O\n0.000000 0.210031 0.500000 F\n0.710044 0.500000 0.000000 F\n0.500000 0.000000 0.710044 F\n0.000000 0.710044 0.500000 F\n0.210031 0.500000 0.000000 F\n0.500000 0.000000 0.210031 F\n0.289969 0.289969 0.289969 F\n0.789956 0.789956 0.789956 F\n",
"nsites": 100,
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"elements": [
"Li",
"Ca",
"Be",
"Si",
"O",
"F"
],
"chemical_system": "Be-Ca-F-Li-O-Si",
"density": 2.8738079155762253,
"density_atomic": 0.091010332609343,
"volume": 1098.7763381685975,
"volume_molar": 6.616985772208654,
"formula_full": "Li8 Ca12 Be12 Si12 O48 F8",
"formula_reduced": "Li2Ca3Be3Si3(O6F)2",
"formula_anonymous": "A2B2C3D3E3F12",
"energy": -736.94982926,
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"updated_at": "2021-11-28T01:38:52.242000Z",
"spacegroup": 199
},
{
"id": "mp-766677",
"created_at": "2022-09-04T14:48:26.280407Z",
"structure_string": "Li12 V1 Ni3 P4 C4 O28\n1.0\n6.488303 0.000000 0.000000\n0.000000 8.364129 0.000000\n0.000000 0.902290 9.974572\nLi V Ni P C O\n12 1 3 4 4 28\ndirect\n0.000000 0.901050 0.615292 Li\n0.000000 0.901485 0.116013 Li\n0.227761 0.721516 0.875891 Li\n0.772239 0.721516 0.875891 Li\n0.229338 0.720864 0.376464 Li\n0.770662 0.720864 0.376464 Li\n0.725552 0.279721 0.629218 Li\n0.274448 0.279721 0.629218 Li\n0.727982 0.278595 0.120817 Li\n0.272018 0.278595 0.120817 Li\n0.500000 0.099405 0.884326 Li\n0.500000 0.100235 0.383808 Li\n0.000000 0.328619 0.396050 V\n0.500000 0.667527 0.603922 Ni\n0.500000 0.667852 0.103754 Ni\n0.000000 0.333957 0.896254 Ni\n0.000000 0.587186 0.639832 P\n0.000000 0.586535 0.136817 P\n0.500000 0.415351 0.862605 P\n0.500000 0.415171 0.362008 P\n0.500000 0.960488 0.649467 C\n0.500000 0.960444 0.149342 C\n0.000000 0.041071 0.850082 C\n0.000000 0.034172 0.348628 C\n0.500000 0.925719 0.525644 O\n0.000000 0.893987 0.817725 O\n0.500000 0.925257 0.025826 O\n0.500000 0.840894 0.742641 O\n0.000000 0.885920 0.320239 O\n0.500000 0.840896 0.242832 O\n0.186967 0.691702 0.588315 O\n0.813033 0.691702 0.588315 O\n0.187245 0.690798 0.085225 O\n0.812755 0.690798 0.085225 O\n0.500000 0.582364 0.916979 O\n0.000000 0.562886 0.796461 O\n0.500000 0.581647 0.417602 O\n0.000000 0.566070 0.293083 O\n0.500000 0.439190 0.705593 O\n0.000000 0.419894 0.586813 O\n0.500000 0.440565 0.205430 O\n0.000000 0.418578 0.083589 O\n0.313217 0.310049 0.912643 O\n0.686783 0.310049 0.912643 O\n0.683192 0.308127 0.413492 O\n0.316808 0.308127 0.413492 O\n0.000000 0.160750 0.756823 O\n0.500000 0.107145 0.681573 O\n0.000000 0.150082 0.252780 O\n0.000000 0.075405 0.973508 O\n0.500000 0.107318 0.180823 O\n0.000000 0.072141 0.471710 O\n",
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"elements": [
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"O"
],
"chemical_system": "C-Li-Ni-O-P-V",
"density": 2.853616061254071,
"density_atomic": 0.09606323965163158,
"volume": 541.3100806153877,
"volume_molar": 6.268933654370794,
"formula_full": "Li12 V1 Ni3 P4 C4 O28",
"formula_reduced": "Li12VNi3P4(CO7)4",
"formula_anonymous": "AB3C4D4E12F28",
"energy": -367.60726048,
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"updated_at": "2021-11-28T01:39:44.666000Z",
"spacegroup": 6
},
{
"id": "mp-699455",
"created_at": "2022-09-04T14:39:05.271750Z",
"structure_string": "Al6 P6 H18 C6 N2 O28\n1.0\n6.319435 6.580156 0.000000\n-6.319435 6.580156 0.000000\n0.000000 0.891977 8.735771\nAl P H C N O\n6 6 18 6 2 28\ndirect\n0.601742 0.562238 0.707547 Al\n0.562238 0.601742 0.207547 Al\n0.081744 0.815830 0.918589 Al\n0.815830 0.081744 0.418589 Al\n0.109760 0.326011 0.908343 Al\n0.326011 0.109760 0.408343 Al\n0.840318 0.561783 0.958179 P\n0.561783 0.840318 0.458179 P\n0.330226 0.578500 0.957421 P\n0.578500 0.330226 0.457421 P\n0.053789 0.080560 0.675923 P\n0.080560 0.053789 0.175923 P\n0.691673 0.923359 0.844845 H\n0.923359 0.691673 0.344845 H\n0.503724 0.877826 0.894987 H\n0.877826 0.503724 0.394987 H\n0.952176 0.401271 0.609290 H\n0.401271 0.952176 0.109290 H\n0.783326 0.144437 0.934441 H\n0.633120 0.271935 0.907609 H\n0.220467 0.686668 0.596448 H\n0.144437 0.783326 0.434441 H\n0.271935 0.633120 0.407609 H\n0.686668 0.220467 0.096448 H\n0.545252 0.032098 0.764762 H\n0.032098 0.545252 0.264762 H\n0.377570 0.328156 0.806865 H\n0.328156 0.377570 0.306865 H\n0.305577 0.200184 0.727466 H\n0.200184 0.305577 0.227466 H\n0.579213 0.967871 0.867924 C\n0.967871 0.579213 0.367924 C\n0.675612 0.181411 0.983485 C\n0.181411 0.675612 0.483485 C\n0.044210 0.474818 0.612344 C\n0.474818 0.044210 0.112344 C\n0.574803 0.060709 0.996319 N\n0.060709 0.574803 0.496319 N\n0.935428 0.697827 0.953785 O\n0.697827 0.935428 0.453785 O\n0.931487 0.419417 0.974842 O\n0.758781 0.569703 0.808295 O\n0.419417 0.931487 0.474842 O\n0.569703 0.758781 0.308295 O\n0.572423 0.724233 0.594991 O\n0.724233 0.572423 0.094991 O\n0.621620 0.409968 0.596122 O\n0.925026 0.094768 0.570769 O\n0.252253 0.718782 0.889877 O\n0.448081 0.521193 0.835855 O\n0.053350 0.921449 0.749870 O\n0.409968 0.621620 0.096122 O\n0.094768 0.925026 0.070769 O\n0.718782 0.252253 0.389877 O\n0.521193 0.448081 0.335855 O\n0.921449 0.053350 0.249870 O\n0.456389 0.224029 0.506270 O\n0.224029 0.456389 0.006270 O\n0.310111 0.246297 0.826147 O\n0.246297 0.310111 0.326147 O\n0.202881 0.109647 0.587885 O\n0.109647 0.202881 0.087885 O\n0.024777 0.190181 0.799453 O\n0.190181 0.024777 0.299453 O\n0.127457 0.462730 0.722787 O\n0.462730 0.127457 0.222787 O\n",
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"elements": [
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],
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"density": 2.0889063883921675,
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"formula_full": "Al6 P6 H18 C6 N2 O28",
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"spacegroup": 9
},
{
"id": "mp-1265479",
"created_at": "2022-09-04T14:39:05.280379Z",
"structure_string": "Ba6 Yb6 Al13 Si11 N29 O13\n1.0\n6.351894 0.043373 0.022577\n-3.139148 5.365526 0.018799\n-0.027209 -0.157667 30.639498\nBa Yb Al Si N O\n6 6 13 11 29 13\ndirect\n0.343045 0.644552 0.039196 Ba\n0.310288 0.659286 0.708799 Ba\n0.327699 0.652907 0.393785 Ba\n0.673210 0.347880 0.553634 Ba\n0.674084 0.372915 0.877730 Ba\n0.690643 0.322101 0.217528 Ba\n0.388371 0.638157 0.272377 Yb\n0.395007 0.761420 0.922827 Yb\n0.336815 0.672676 0.568551 Yb\n0.688137 0.326244 0.104821 Yb\n0.667750 0.331410 0.445247 Yb\n0.661044 0.334646 0.766581 Yb\n0.138154 0.814056 0.809381 Al\n0.129782 0.802779 0.484879 Al\n0.003562 0.993230 0.067642 Al\n0.185323 0.325597 0.483383 Al\n0.314290 0.200694 0.642135 Al\n0.334944 0.170837 0.317637 Al\n0.339811 0.184123 0.975812 Al\n0.848551 0.668542 0.318077 Al\n0.877880 0.694661 0.642342 Al\n0.854881 0.686010 0.974957 Al\n0.824965 0.135115 0.315739 Al\n0.783924 0.125867 0.645107 Al\n0.829055 0.159532 0.978518 Al\n0.160421 0.797201 0.147459 Si\n0.037977 0.022727 0.231780 Si\n0.986034 0.986284 0.404867 Si\n0.980241 0.002327 0.565745 Si\n0.975536 0.996814 0.731711 Si\n0.991920 0.013038 0.892499 Si\n0.183074 0.347631 0.808545 Si\n0.219125 0.337387 0.147705 Si\n0.632097 0.867801 0.805642 Si\n0.657522 0.865459 0.480375 Si\n0.625478 0.832517 0.140844 Si\n0.053059 0.012402 0.174025 N\n0.252675 0.056113 0.918887 N\n0.284501 0.219964 0.259885 N\n0.237181 0.257239 0.584777 N\n0.550757 0.524894 0.653965 N\n0.521010 0.523332 0.971141 N\n0.528425 0.535090 0.157710 N\n0.495399 0.549898 0.816247 N\n0.516221 0.550629 0.487966 N\n0.741388 0.988105 0.425024 N\n0.729024 0.960648 0.091938 N\n0.723163 0.979338 0.753022 N\n0.462858 0.969746 0.158286 N\n0.462634 0.977472 0.493746 N\n0.463290 0.997844 0.820960 N\n0.025151 0.776028 0.918790 N\n0.823043 0.753952 0.259564 N\n0.040255 0.781633 0.587017 N\n0.047759 0.479796 0.157904 N\n0.006704 0.475069 0.814529 N\n0.006687 0.473665 0.491677 N\n0.808012 0.085588 0.919648 N\n0.772727 0.984817 0.258242 N\n0.725173 0.976383 0.589720 N\n0.994266 0.017274 0.834217 N\n0.017771 0.014944 0.006384 N\n0.006491 0.997149 0.345080 N\n0.969851 0.986896 0.505794 N\n0.002191 0.018021 0.674497 N\n0.052470 0.763233 0.095936 O\n0.994920 0.738186 0.421234 O\n0.009327 0.769197 0.752485 O\n0.981774 0.471564 0.313528 O\n0.948089 0.453296 0.654714 O\n0.950232 0.475046 0.995349 O\n0.247238 0.260015 0.095740 O\n0.240309 0.222491 0.424450 O\n0.216271 0.245949 0.756573 O\n0.503476 0.012077 0.325243 O\n0.477540 0.047202 0.658887 O\n0.507176 0.028822 0.990633 O\n0.532871 0.494574 0.331924 O\n",
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"density": 4.967009106633248,
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"formula_full": "Ba6 Yb6 Al13 Si11 N29 O13",
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},
{
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