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{
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{
"id": "mp-1074064",
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"structure_string": "Mg18 Si10\n1.0\n5.046747 0.000000 0.000000\n1.266010 7.776829 0.000000\n2.385793 1.186453 13.866534\nMg Si\n18 10\ndirect\n0.872716 0.910349 0.319665 Mg\n0.474746 0.923451 0.500801 Mg\n0.435583 0.705350 0.322521 Mg\n0.967086 0.153720 0.461998 Mg\n0.964822 0.508550 0.375201 Mg\n0.439751 0.502835 0.528876 Mg\n0.454499 0.903862 0.797030 Mg\n0.078078 0.475186 0.990102 Mg\n0.803221 0.138175 0.857316 Mg\n0.237440 0.089855 0.985229 Mg\n0.654726 0.506079 0.838142 Mg\n0.503200 0.695488 0.011105 Mg\n0.170945 0.618859 0.736408 Mg\n0.923745 0.244109 0.192853 Mg\n0.909500 0.351982 0.646060 Mg\n0.712030 0.964443 0.098678 Mg\n0.981258 0.970260 0.661299 Mg\n0.388691 0.438823 0.191853 Mg\n0.294027 0.270548 0.794442 Si\n0.456765 0.179995 0.627197 Si\n0.004712 0.768992 0.499362 Si\n0.903001 0.631955 0.179069 Si\n0.972858 0.799150 0.901908 Si\n0.360209 0.073646 0.283725 Si\n0.613856 0.310091 0.023307 Si\n0.206345 0.869235 0.155248 Si\n0.521924 0.308535 0.369609 Si\n0.694116 0.686049 0.651318 Si\n",
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{
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"nsites": 24,
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},
{
"id": "mp-1215106",
"created_at": "2022-09-04T14:47:00.033475Z",
"structure_string": "Ce4 Ge12 Pt20\n1.0\n0.000000 -4.227205 0.000000\n-20.505490 0.000000 0.000000\n0.000000 0.000000 -7.338127\nCe Ge Pt\n4 12 20\ndirect\n0.750000 0.646064 0.122154 Ce\n0.250000 0.353936 0.877846 Ce\n0.250000 0.853936 0.622154 Ce\n0.750000 0.146064 0.377846 Ce\n0.750000 0.736393 0.615840 Ge\n0.250000 0.263607 0.384160 Ge\n0.250000 0.763607 0.115840 Ge\n0.750000 0.236393 0.884160 Ge\n0.750000 0.923887 0.342998 Ge\n0.250000 0.076113 0.657002 Ge\n0.250000 0.576113 0.842998 Ge\n0.750000 0.423887 0.157002 Ge\n0.750000 0.914335 0.909659 Ge\n0.250000 0.085665 0.090341 Ge\n0.250000 0.585665 0.409659 Ge\n0.750000 0.414335 0.590341 Ge\n0.750000 0.799417 0.321198 Pt\n0.250000 0.200583 0.678802 Pt\n0.250000 0.700583 0.821198 Pt\n0.750000 0.299417 0.178802 Pt\n0.750000 0.987791 0.624639 Pt\n0.250000 0.012209 0.375361 Pt\n0.250000 0.512209 0.124639 Pt\n0.750000 0.487791 0.875361 Pt\n0.750000 0.518963 0.380117 Pt\n0.250000 0.481037 0.619883 Pt\n0.250000 0.981037 0.880117 Pt\n0.750000 0.018963 0.119883 Pt\n0.750000 0.795556 0.915403 Pt\n0.250000 0.204444 0.084597 Pt\n0.250000 0.704444 0.415403 Pt\n0.750000 0.295556 0.584597 Pt\n0.750000 0.616039 0.674292 Pt\n0.250000 0.383961 0.325708 Pt\n0.250000 0.883961 0.174292 Pt\n0.750000 0.116039 0.825708 Pt\n",
"nsites": 36,
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"density": 13.924483458847874,
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"volume": 636.0755249948437,
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"formula_full": "Ce4 Ge12 Pt20",
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{
"id": "mp-961677",
"created_at": "2022-09-04T14:47:00.039283Z",
"structure_string": "Ta1 Ga1 Pt1\n1.0\n0.000000 3.072725 3.072725\n3.072725 0.000000 3.072725\n3.072725 3.072725 0.000000\nTa Ga Pt\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Ta\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Pt\n",
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"density": 12.756869902732577,
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"formula_full": "Ta1 Ga1 Pt1",
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"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:37:46.290000Z",
"spacegroup": 216
},
{
"id": "mp-551243",
"created_at": "2022-09-04T14:47:00.050074Z",
"structure_string": "Ba2 Bi2 I2 O4\n1.0\n3.085952 -7.266176 0.000000\n3.085952 7.266176 0.000000\n0.000000 0.000000 5.926346\nBa Bi I O\n2 2 2 4\ndirect\n0.601322 0.398678 0.750000 Ba\n0.398678 0.601322 0.250000 Ba\n0.067257 0.932743 0.250000 Bi\n0.932743 0.067257 0.750000 Bi\n0.251990 0.748010 0.750000 I\n0.748010 0.251990 0.250000 I\n0.776432 0.776432 0.500000 O\n0.223568 0.223568 0.500000 O\n0.223568 0.223568 0.000000 O\n0.776432 0.776432 0.000000 O\n",
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],
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"density": 6.313054354854154,
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"volume": 265.77374666609904,
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"formula_full": "Ba2 Bi2 I2 O4",
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{
"id": "mp-1253488",
"created_at": "2022-09-04T14:47:00.046413Z",
"structure_string": "Al4 Ag4 O12\n1.0\n4.313100 0.001293 0.000192\n0.001359 5.740123 -0.000335\n-0.000291 -0.000317 10.013828\nAl Ag O\n4 4 12\ndirect\n0.972121 0.176532 0.749993 Al\n0.471972 0.323609 0.249997 Al\n0.527718 0.676462 0.750002 Al\n0.028113 0.823571 0.250004 Al\n0.999962 0.499892 0.500002 Ag\n0.500047 0.999903 0.499974 Ag\n0.500035 0.999905 0.000028 Ag\n0.999983 0.499890 0.000010 Ag\n0.686847 0.287305 0.403669 O\n0.186469 0.212676 0.596343 O\n0.813531 0.787274 0.096380 O\n0.313385 0.712531 0.903695 O\n0.313116 0.712674 0.596352 O\n0.813525 0.787288 0.403669 O\n0.186468 0.212676 0.903606 O\n0.686628 0.287433 0.096282 O\n0.272230 0.060829 0.249961 O\n0.772583 0.439413 0.749914 O\n0.227985 0.560724 0.250082 O\n0.727285 0.939410 0.750039 O\n",
"nsites": 20,
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"elements": [
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"formula_full": "Al4 Ag4 O12",
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{
"id": "mp-780774",
"created_at": "2022-09-04T14:47:00.051852Z",
"structure_string": "Li18 Mn4 C16 O48\n1.0\n0.189614 0.033720 -8.376994\n-0.068562 9.624188 0.020229\n11.243946 0.035769 0.046094\nLi Mn C O\n18 4 16 48\ndirect\n0.432220 0.635623 0.065195 Li\n0.938814 0.864120 0.068036 Li\n0.440071 0.153353 0.153801 Li\n0.932509 0.349148 0.145927 Li\n0.301917 0.901684 0.231117 Li\n0.800996 0.602338 0.222167 Li\n0.466445 0.664630 0.341025 Li\n0.975997 0.825915 0.355604 Li\n0.927956 0.427614 0.443026 Li\n0.568091 0.917651 0.581658 Li\n0.529121 0.325917 0.650427 Li\n0.044681 0.161751 0.667298 Li\n0.201266 0.401160 0.772028 Li\n0.707787 0.101386 0.775253 Li\n0.063570 0.639023 0.861989 Li\n0.571071 0.865505 0.869240 Li\n0.067143 0.134053 0.935212 Li\n0.558758 0.365098 0.932560 Li\n0.221072 0.884277 0.725098 Mn\n0.729645 0.596980 0.726583 Mn\n0.272534 0.395388 0.276730 Mn\n0.772031 0.091433 0.277044 Mn\n0.242765 0.385165 0.028175 C\n0.736958 0.111142 0.029040 C\n0.134806 0.638568 0.208522 C\n0.637898 0.860251 0.208472 C\n0.115929 0.140345 0.282705 C\n0.621310 0.364649 0.288090 C\n0.257298 0.851376 0.481270 C\n0.759288 0.654199 0.488918 C\n0.242468 0.355412 0.524504 C\n0.737084 0.152229 0.509255 C\n0.386798 0.642150 0.719928 C\n0.880055 0.860199 0.715041 C\n0.372402 0.135473 0.794529 C\n0.866445 0.359185 0.795642 C\n0.249461 0.883811 0.975158 C\n0.753556 0.613163 0.975707 C\n0.881145 0.675900 0.003695 O\n0.185223 0.985755 0.031070 O\n0.692586 0.509888 0.030777 O\n0.335566 0.340928 0.118992 O\n0.832795 0.150964 0.120207 O\n0.102741 0.768450 0.199363 O\n0.599854 0.733116 0.197035 O\n0.032866 0.540602 0.202464 O\n0.543174 0.964169 0.203779 O\n0.285263 0.601648 0.226754 O\n0.789495 0.893559 0.229393 O\n0.081739 0.270657 0.266941 O\n0.593283 0.231302 0.279398 O\n0.258331 0.097281 0.276955 O\n0.761445 0.412832 0.277683 O\n0.998888 0.053646 0.306544 O\n0.499637 0.447384 0.307901 O\n0.356241 0.832975 0.395053 O\n0.847924 0.653328 0.395157 O\n0.188043 0.430490 0.430813 O\n0.711238 0.044701 0.434204 O\n0.117859 0.802942 0.487854 O\n0.839985 0.242227 0.477863 O\n0.385523 0.317632 0.523664 O\n0.646975 0.738605 0.511358 O\n0.309452 0.930095 0.573475 O\n0.789052 0.551141 0.567538 O\n0.138141 0.330998 0.606833 O\n0.656441 0.151447 0.606291 O\n0.501542 0.554561 0.699290 O\n0.999590 0.946010 0.697394 O\n0.738346 0.905930 0.721004 O\n0.421090 0.774090 0.734860 O\n0.242542 0.602543 0.724176 O\n0.912774 0.728777 0.726483 O\n0.715969 0.395183 0.774715 O\n0.224309 0.088782 0.776417 O\n0.391658 0.267408 0.802742 O\n0.482435 0.045779 0.801932 O\n0.966088 0.458528 0.803708 O\n0.900488 0.229628 0.804632 O\n0.163733 0.831209 0.883337 O\n0.669635 0.661643 0.881658 O\n0.293130 0.492122 0.971808 O\n0.780645 0.001823 0.972211 O\n0.118009 0.316490 0.003920 O\n0.381117 0.826222 0.000699 O\n0.616469 0.185960 0.006528 O\n",
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"volume": 906.6190724099365,
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"formula_full": "Li18 Mn4 C16 O48",
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"energy": -630.33370011,
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{
"id": "mp-556958",
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"structure_string": "La8 S6 N4\n1.0\n4.090662 0.000000 0.000000\n0.000000 6.644083 0.000000\n0.000000 0.000000 15.710123\nLa S N\n8 6 4\ndirect\n0.000000 0.270175 0.843767 La\n0.500000 0.229825 0.343767 La\n0.500000 0.722212 0.935254 La\n0.500000 0.770175 0.656233 La\n0.000000 0.222212 0.564746 La\n0.000000 0.777788 0.435254 La\n0.500000 0.277788 0.064746 La\n0.000000 0.729825 0.156233 La\n0.500000 0.224419 0.700122 S\n0.000000 0.275581 0.200122 S\n0.000000 0.724419 0.799878 S\n0.000000 0.000000 0.000000 S\n0.500000 0.775581 0.299878 S\n0.500000 0.500000 0.500000 S\n0.000000 0.871973 0.583984 N\n0.500000 0.628027 0.083984 N\n0.000000 0.128027 0.416016 N\n0.500000 0.371973 0.916016 N\n",
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{
"id": "mp-1022043",
"created_at": "2022-09-04T14:47:00.147251Z",
"structure_string": "Hf2 Mg12 Co2\n1.0\n4.915925 0.000000 0.000000\n0.000000 5.763912 0.000000\n0.000000 0.000000 11.244283\nHf Mg Co\n2 12 2\ndirect\n0.000000 0.500000 0.179720 Hf\n0.000000 0.000000 0.679720 Hf\n0.000000 0.251700 0.427784 Mg\n0.000000 0.748300 0.427784 Mg\n0.500000 0.753363 0.081237 Mg\n0.500000 0.246637 0.081237 Mg\n0.500000 0.000000 0.306199 Mg\n0.500000 0.500000 0.330252 Mg\n0.000000 0.751700 0.927784 Mg\n0.000000 0.248300 0.927784 Mg\n0.500000 0.253363 0.581237 Mg\n0.500000 0.746637 0.581237 Mg\n0.500000 0.500000 0.806199 Mg\n0.500000 0.000000 0.830252 Mg\n0.000000 0.000000 0.165784 Co\n0.000000 0.500000 0.665784 Co\n",
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},
{
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"created_at": "2022-09-04T14:47:00.188551Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n-0.000255 4.995827 0.000119\n-0.203378 0.000201 8.502229\n7.825611 -0.000498 -1.401089\nLi Mn P O\n4 4 4 16\ndirect\n0.030930 0.543416 0.137053 Li\n0.530857 0.456581 0.862913 Li\n0.963170 0.957259 0.657192 Li\n0.463457 0.042687 0.342715 Li\n0.981355 0.177720 0.030657 Mn\n0.481192 0.822355 0.969435 Mn\n0.398487 0.724632 0.487747 Mn\n0.898799 0.275309 0.512406 Mn\n0.542198 0.379536 0.229480 P\n0.042008 0.620502 0.770509 P\n0.992906 0.902244 0.259952 P\n0.492801 0.097713 0.740050 P\n0.150446 0.964083 0.114604 O\n0.650306 0.035994 0.885511 O\n0.095626 0.474536 0.625784 O\n0.595644 0.525547 0.374162 O\n0.209673 0.603927 0.932224 O\n0.709873 0.396091 0.067781 O\n0.695693 0.872790 0.209936 O\n0.195545 0.127152 0.789971 O\n0.535182 0.965725 0.574362 O\n0.035138 0.034178 0.425694 O\n0.741002 0.644634 0.814838 O\n0.241235 0.355368 0.185024 O\n0.155574 0.772843 0.710553 O\n0.655807 0.227223 0.289513 O\n0.619844 0.254055 0.705156 O\n0.120022 0.745899 0.294777 O\n",
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],
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"volume_molar": 7.118481536563466,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
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},
{
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"created_at": "2022-09-04T14:47:00.190469Z",
"structure_string": "U4 Mn4 B16\n1.0\n3.432765 0.000000 0.000000\n0.000000 5.849136 0.000000\n0.000000 0.000000 11.356088\nU Mn B\n4 4 16\ndirect\n0.000000 0.626235 0.349662 U\n0.000000 0.373765 0.650338 U\n0.000000 0.126235 0.150338 U\n0.000000 0.873765 0.849662 U\n0.000000 0.635038 0.090894 Mn\n0.000000 0.364962 0.909106 Mn\n0.000000 0.135038 0.409106 Mn\n0.000000 0.864962 0.590894 Mn\n0.500000 0.783121 0.187170 B\n0.500000 0.216879 0.812830 B\n0.500000 0.283121 0.312830 B\n0.500000 0.716879 0.687170 B\n0.500000 0.864119 0.033528 B\n0.500000 0.135881 0.966472 B\n0.500000 0.364119 0.466472 B\n0.500000 0.635881 0.533528 B\n0.500000 0.885850 0.454218 B\n0.500000 0.114150 0.545782 B\n0.500000 0.385850 0.045782 B\n0.500000 0.614150 0.954218 B\n0.500000 0.973260 0.308660 B\n0.500000 0.026740 0.691340 B\n0.500000 0.473260 0.191340 B\n0.500000 0.526740 0.808660 B\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "B-Mn-U",
"density": 9.793916721197645,
"density_atomic": 0.10525596069375952,
"volume": 228.01559020327224,
"volume_molar": 5.721424915327427,
"formula_full": "U4 Mn4 B16",
"formula_reduced": "UMnB4",
"formula_anonymous": "ABC4",
"energy": -202.80442437,
"energy_per_atom": -8.45018434875,
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"updated_at": "2021-11-28T01:37:49.343000Z",
"spacegroup": 55
},
{
"id": "mp-550722",
"created_at": "2022-09-04T14:47:00.207999Z",
"structure_string": "Ba2 Tl2 Cu1 O6\n1.0\n-1.953537 1.953537 11.986220\n1.953537 -1.953537 11.986220\n1.953537 1.953537 -11.986220\nBa Tl Cu O\n2 2 1 6\ndirect\n0.918751 0.918751 0.000000 Ba\n0.081249 0.081249 0.000000 Ba\n0.702272 0.702272 0.000000 Tl\n0.297728 0.297728 0.000000 Tl\n0.500000 0.500000 0.000000 Cu\n0.788813 0.788813 0.000000 O\n0.211187 0.211187 0.000000 O\n0.382161 0.382161 0.000000 O\n0.617839 0.617839 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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],
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"volume": 182.97237206632445,
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"formula_full": "Ba2 Tl2 Cu1 O6",
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"energy": -61.95551364,
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"updated_at": "2021-11-28T01:37:46.113000Z",
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}
]
}