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{
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"results": [
{
"id": "mp-10721",
"created_at": "2022-09-04T14:48:22.911178Z",
"structure_string": "Ti8 C4\n1.0\n0.000000 4.319547 4.319547\n4.319547 0.000000 4.319547\n4.319547 4.319547 0.000000\nTi C\n8 4\ndirect\n0.868924 0.393227 0.868924 Ti\n0.868924 0.868924 0.393227 Ti\n0.393227 0.868924 0.868924 Ti\n0.381076 0.381076 0.381076 Ti\n0.381076 0.381076 0.856773 Ti\n0.381076 0.856773 0.381076 Ti\n0.856773 0.381076 0.381076 Ti\n0.868924 0.868924 0.868924 Ti\n0.625000 0.625000 0.125000 C\n0.625000 0.125000 0.625000 C\n0.125000 0.625000 0.625000 C\n0.625000 0.625000 0.625000 C\n",
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},
{
"id": "mp-693759",
"created_at": "2022-09-04T14:48:22.921086Z",
"structure_string": "Zr12 Si2 Bi2 P16 Pb1 O72\n1.0\n-8.998738 0.000000 0.000000\n4.495271 8.140826 0.000000\n-0.021233 -0.588049 -22.102496\nZr Si Bi P Pb O\n12 2 2 16 1 72\ndirect\n0.816045 0.631033 0.046797 Zr\n0.535517 0.072654 0.116797 Zr\n0.483032 0.967331 0.379808 Zr\n0.204020 0.406829 0.449594 Zr\n0.132948 0.263382 0.215575 Zr\n0.146792 0.294772 0.713785 Zr\n0.856118 0.702005 0.286558 Zr\n0.868108 0.733376 0.781975 Zr\n0.800818 0.598151 0.548001 Zr\n0.524219 0.038920 0.619238 Zr\n0.465230 0.933490 0.883959 Zr\n0.185100 0.371432 0.952702 Zr\n0.098958 0.894818 0.157172 Si\n0.767036 0.230743 0.489623 Si\n0.335372 0.681051 0.166527 Bi\n0.001216 0.013994 0.499762 Bi\n0.707624 0.984538 0.247782 P\n0.511247 0.752092 0.015372 P\n0.566224 0.436333 0.177418 P\n0.153345 0.579475 0.317695 P\n0.375018 0.320659 0.581861 P\n0.961112 0.345847 0.085131 P\n0.177224 0.086528 0.348630 P\n0.233981 0.771865 0.510211 P\n0.820495 0.913903 0.651074 P\n0.040159 0.655178 0.913926 P\n0.628237 0.681260 0.418646 P\n0.849181 0.423753 0.680642 P\n0.432524 0.566014 0.823241 P\n0.900493 0.099958 0.843573 P\n0.482292 0.242957 0.985443 P\n0.292551 0.010223 0.751842 P\n0.666767 0.333528 0.832083 Pb\n0.790868 0.192899 0.101882 O\n0.531210 0.256024 0.166148 O\n0.462972 0.128658 0.039075 O\n0.631058 0.029553 0.301786 O\n0.578540 0.936475 0.192028 O\n0.731099 0.835312 0.258113 O\n0.676135 0.743857 0.020236 O\n0.482429 0.823649 0.077515 O\n0.283533 0.892019 0.147740 O\n0.675517 0.503474 0.234771 O\n0.647489 0.538118 0.121671 O\n0.304049 0.750284 0.328342 O\n0.355566 0.583124 0.004701 O\n0.459822 0.528870 0.437461 O\n0.014272 0.784427 0.215691 O\n0.985292 0.822278 0.096277 O\n0.393050 0.435063 0.187849 O\n0.196641 0.591315 0.497592 O\n0.181951 0.510763 0.255494 O\n0.143844 0.461485 0.368485 O\n0.982543 0.578156 0.316063 O\n0.299883 0.363365 0.637279 O\n0.934746 0.493915 0.075401 O\n0.245110 0.274998 0.526754 O\n0.089898 0.392397 0.139749 O\n0.397555 0.170387 0.591066 O\n0.032789 0.301333 0.029250 O\n0.343956 0.080946 0.352031 O\n0.189392 0.204950 0.298406 O\n0.152646 0.160124 0.411020 O\n0.142701 0.085559 0.169581 O\n0.951060 0.227489 0.480191 O\n0.342960 0.837168 0.567722 O\n0.316322 0.875623 0.454890 O\n0.874424 0.137161 0.229863 O\n0.972614 0.085023 0.663085 O\n0.022131 0.916728 0.339802 O\n0.120476 0.857817 0.765531 O\n0.681995 0.121115 0.548220 O\n0.653282 0.157435 0.428786 O\n0.060871 0.771330 0.520515 O\n0.872582 0.924269 0.831208 O\n0.852705 0.849305 0.588551 O\n0.807130 0.794404 0.700856 O\n0.651905 0.916524 0.648471 O\n0.962082 0.692603 0.969498 O\n0.599123 0.827457 0.407811 O\n0.920057 0.620689 0.858158 O\n0.758015 0.732398 0.473594 O\n0.063266 0.503520 0.922275 O\n0.699076 0.633565 0.363837 O\n0.014225 0.414006 0.686563 O\n0.866398 0.537953 0.627997 O\n0.823993 0.503339 0.740271 O\n0.808397 0.421286 0.500831 O\n0.608620 0.576365 0.811553 O\n0.012740 0.173006 0.900440 O\n0.979653 0.207583 0.788525 O\n0.542824 0.473423 0.564781 O\n0.637810 0.411043 0.995304 O\n0.693397 0.253894 0.672002 O\n0.353731 0.459556 0.878657 O\n0.319792 0.492391 0.766601 O\n0.724300 0.089336 0.855317 O\n0.506765 0.161030 0.926644 O\n0.317123 0.252083 0.979820 O\n0.268737 0.161955 0.744151 O\n0.413439 0.044637 0.807669 O\n0.368551 0.972181 0.696104 O\n0.528859 0.871710 0.965260 O\n0.460538 0.741815 0.835437 O\n0.212478 0.807925 0.901302 O\n",
"nsites": 105,
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"elements": [
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"Bi",
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"O"
],
"chemical_system": "Bi-O-P-Pb-Si-Zr",
"density": 3.5110356052441833,
"density_atomic": 0.06484819594379354,
"volume": 1619.1660920067475,
"volume_molar": 9.286520114174994,
"formula_full": "Zr12 Si2 Bi2 P16 Pb1 O72",
"formula_reduced": "Zr12Si2Bi2P16PbO72",
"formula_anonymous": "AB2C2D12E16F72",
"energy": -895.6030990600002,
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"updated_at": "2021-11-28T01:38:56.924000Z",
"spacegroup": 1
},
{
"id": "mp-694988",
"created_at": "2022-09-04T14:48:16.126867Z",
"structure_string": "Na3 Ca10 Mn7 V12 O48\n1.0\n10.404787 0.011799 -3.695569\n-5.187537 9.023196 -3.682561\n-0.000848 0.014648 11.084565\nNa Ca Mn V O\n3 10 7 12 48\ndirect\n0.124488 0.375067 0.750217 Na\n0.622755 0.872414 0.744563 Na\n0.374937 0.126858 0.252990 Na\n0.249579 0.870552 0.618342 Ca\n0.131213 0.254629 0.377979 Ca\n0.366902 0.743804 0.124909 Ca\n0.250167 0.376344 0.126566 Ca\n0.746955 0.625269 0.872295 Ca\n0.629118 0.250172 0.871692 Ca\n0.873191 0.752452 0.625756 Ca\n0.499892 0.998848 0.999698 Ca\n0.752753 0.126860 0.382709 Ca\n0.879998 0.625210 0.253207 Ca\n0.004564 0.502669 0.501578 Mn\n0.003433 0.499277 0.000841 Mn\n0.498612 0.996520 0.500366 Mn\n0.999946 0.000492 0.999587 Mn\n0.496229 0.500440 0.498334 Mn\n0.497086 0.499262 0.997086 Mn\n0.001025 0.002879 0.502862 Mn\n0.119182 0.746889 0.874339 V\n0.125830 0.876164 0.249783 V\n0.373136 0.620297 0.745840 V\n0.247107 0.125969 0.870916 V\n0.249137 0.624379 0.373393 V\n0.376525 0.250832 0.626742 V\n0.625096 0.749370 0.372998 V\n0.754077 0.873629 0.130558 V\n0.626465 0.378536 0.253998 V\n0.749881 0.375450 0.625925 V\n0.874402 0.124099 0.749448 V\n0.880871 0.255407 0.127273 V\n0.101202 0.981852 0.691796 O\n0.114510 0.602808 0.906909 O\n0.012000 0.299464 0.897740 O\n0.087862 0.711984 0.696343 O\n0.090269 0.880376 0.395023 O\n0.098882 0.625109 0.412805 O\n0.195777 0.478687 0.598369 O\n0.396024 0.793429 0.775263 O\n0.289561 0.305977 0.910613 O\n0.385465 0.598726 0.898845 O\n0.302534 0.904307 0.288425 O\n0.020492 0.213269 0.122943 O\n0.195998 0.206352 0.588171 O\n0.212040 0.583897 0.184980 O\n0.392094 0.810993 0.516382 O\n0.294984 0.888766 0.015787 O\n0.287297 0.474160 0.372547 O\n0.115087 0.014811 0.211060 O\n0.516468 0.612943 0.712523 O\n0.393961 0.095892 0.871916 O\n0.518112 0.395110 0.807770 O\n0.381845 0.291811 0.489005 O\n0.410997 0.105437 0.620277 O\n0.791626 0.881020 0.991761 O\n0.208081 0.118023 0.009115 O\n0.589468 0.894695 0.378615 O\n0.621283 0.708258 0.511101 O\n0.485209 0.605312 0.193736 O\n0.608789 0.905382 0.130636 O\n0.485843 0.387200 0.288318 O\n0.884099 0.983938 0.788129 O\n0.709808 0.516331 0.619798 O\n0.706204 0.112869 0.985507 O\n0.608519 0.195784 0.490951 O\n0.789192 0.412678 0.807068 O\n0.805531 0.789188 0.407884 O\n0.975887 0.785645 0.876540 O\n0.697769 0.098072 0.711816 O\n0.621477 0.408841 0.105879 O\n0.715182 0.693136 0.093038 O\n0.603648 0.205633 0.225754 O\n0.805475 0.522161 0.398939 O\n0.891792 0.380974 0.587181 O\n0.902254 0.114749 0.599512 O\n0.909717 0.287358 0.303719 O\n0.984307 0.696695 0.104688 O\n0.881792 0.400915 0.093850 O\n0.899034 0.017945 0.308181 O\n",
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"density": 3.55890984180334,
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"volume_molar": 7.845045678848731,
"formula_full": "Na3 Ca10 Mn7 V12 O48",
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{
"id": "mp-1028214",
"created_at": "2022-09-04T14:48:16.129627Z",
"structure_string": "Sr1 Ca1 Mg14\n1.0\n6.667800 -0.011450 0.000000\n-3.343815 5.791658 0.000000\n0.000000 0.000000 10.662681\nSr Ca Mg\n1 1 14\ndirect\n0.169536 0.834768 0.125000 Sr\n0.174100 0.337050 0.125000 Ca\n0.165062 0.332531 0.625000 Mg\n0.166096 0.833048 0.625000 Mg\n0.662799 0.333004 0.125000 Mg\n0.668041 0.333112 0.625000 Mg\n0.662799 0.829795 0.125000 Mg\n0.668041 0.834928 0.625000 Mg\n0.340804 0.173220 0.389295 Mg\n0.340804 0.173220 0.860705 Mg\n0.340804 0.667585 0.389295 Mg\n0.340804 0.667585 0.860705 Mg\n0.827221 0.163611 0.377807 Mg\n0.827221 0.163611 0.872193 Mg\n0.822932 0.661466 0.382603 Mg\n0.822932 0.661466 0.867397 Mg\n",
"nsites": 16,
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"elements": [
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"density_atomic": 0.03889545705542059,
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"formula_full": "Sr1 Ca1 Mg14",
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"spacegroup": 38
},
{
"id": "mp-1094538",
"created_at": "2022-09-04T14:48:16.131628Z",
"structure_string": "Mg3 Sb1\n1.0\n-1.641801 2.749689 5.196538\n1.641801 -2.749689 5.196538\n1.641801 2.749689 -5.196538\nMg Sb\n3 1\ndirect\n0.165691 0.500000 0.665691 Mg\n0.248381 0.249878 0.998503 Mg\n0.748625 0.750122 0.998503 Mg\n0.670637 0.000000 0.670637 Sb\n",
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{
"id": "mp-1079059",
"created_at": "2022-09-04T14:48:16.134265Z",
"structure_string": "Er4 In2 Au4\n1.0\n7.975671 0.000000 0.000000\n0.000000 7.975671 0.000000\n0.000000 0.000000 3.650365\nEr In Au\n4 2 4\ndirect\n0.670569 0.170569 0.500000 Er\n0.329431 0.829431 0.500000 Er\n0.170569 0.329431 0.500000 Er\n0.829431 0.670569 0.500000 Er\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 In\n0.128132 0.628132 0.000000 Au\n0.871868 0.371868 0.000000 Au\n0.628132 0.871868 0.000000 Au\n0.371868 0.128132 0.000000 Au\n",
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"spacegroup": 127
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{
"id": "mp-1194332",
"created_at": "2022-09-04T14:48:16.135269Z",
"structure_string": "Yb4 Bi8 S16\n1.0\n4.012661 0.000000 0.000000\n0.000000 11.684942 0.000000\n0.000000 0.000000 14.555757\nYb Bi S\n4 8 16\ndirect\n0.250000 0.256548 0.349048 Yb\n0.250000 0.756548 0.150952 Yb\n0.750000 0.743452 0.650952 Yb\n0.750000 0.243452 0.849048 Yb\n0.250000 0.067073 0.607045 Bi\n0.250000 0.567073 0.892955 Bi\n0.750000 0.932927 0.392955 Bi\n0.750000 0.432927 0.107045 Bi\n0.250000 0.104373 0.102033 Bi\n0.250000 0.604373 0.397967 Bi\n0.750000 0.895627 0.897967 Bi\n0.750000 0.395627 0.602033 Bi\n0.250000 0.327981 0.982375 S\n0.250000 0.827981 0.517625 S\n0.750000 0.672019 0.017625 S\n0.750000 0.172019 0.482375 S\n0.250000 0.261537 0.704228 S\n0.250000 0.761537 0.795772 S\n0.750000 0.738463 0.295772 S\n0.750000 0.238463 0.204228 S\n0.250000 0.063804 0.908805 S\n0.250000 0.563804 0.591195 S\n0.750000 0.936196 0.091195 S\n0.750000 0.436196 0.408805 S\n0.250000 0.019657 0.288781 S\n0.250000 0.519657 0.211219 S\n0.750000 0.980343 0.711219 S\n0.750000 0.480343 0.788781 S\n",
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"formula_full": "Yb4 Bi8 S16",
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},
{
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{
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