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{
"id": "mp-1256430",
"created_at": "2022-09-04T14:42:14.880930Z",
"structure_string": "Na20 Zr11 Si10 P8 O72\n1.0\n7.957639 -0.014207 4.496648\n2.732147 7.512487 4.520292\n-0.106680 0.015706 28.174746\nNa Zr Si P O\n20 11 10 8 72\ndirect\n0.225972 0.074200 0.102936 Na\n0.134593 0.452674 0.194546 Na\n0.018523 0.472749 0.319525 Na\n0.606478 0.404627 0.089226 Na\n0.242012 0.100467 0.431550 Na\n0.336520 0.625437 0.229141 Na\n0.504383 0.045340 0.171320 Na\n0.905057 0.750905 0.079001 Na\n0.595555 0.394341 0.421824 Na\n0.242553 0.104935 0.762662 Na\n0.837396 0.860556 0.227211 Na\n0.382839 0.606431 0.587061 Na\n0.040000 0.320208 0.974963 Na\n0.511248 0.014742 0.507579 Na\n0.938425 0.734883 0.375455 Na\n0.607777 0.403040 0.741431 Na\n0.344961 0.558689 0.944340 Na\n0.519717 0.008728 0.837290 Na\n0.999281 0.523865 0.669826 Na\n0.761380 0.841656 0.942173 Na\n0.654323 0.162654 0.005634 Zr\n0.139555 0.639407 0.525988 Zr\n0.344644 0.852546 0.313802 Zr\n0.635507 0.152636 0.357161 Zr\n0.849336 0.339820 0.154438 Zr\n0.159877 0.642621 0.849205 Zr\n0.342020 0.855266 0.645804 Zr\n0.653527 0.143187 0.684603 Zr\n0.848350 0.342006 0.486229 Zr\n0.338722 0.859938 0.983458 Zr\n0.843822 0.347441 0.817233 Zr\n0.270416 0.428789 0.074800 Si\n0.038917 0.960795 0.257481 Si\n0.461565 0.227293 0.254909 Si\n0.241596 0.458099 0.421469 Si\n0.928399 0.051273 0.084458 Si\n0.048499 0.953539 0.582984 Si\n0.458048 0.247760 0.582613 Si\n0.244995 0.457957 0.746084 Si\n0.058033 0.952357 0.914212 Si\n0.492521 0.250384 0.898489 Si\n0.540440 0.759733 0.082963 P\n0.721791 0.531370 0.262770 P\n0.532580 0.744478 0.423407 P\n0.956900 0.040928 0.419867 P\n0.744068 0.535211 0.588824 P\n0.546705 0.746612 0.747142 P\n0.957377 0.041812 0.751032 P\n0.752709 0.555543 0.910295 P\n0.120570 0.014487 0.028958 O\n0.001975 0.098402 0.195614 O\n0.059884 0.442147 0.103549 O\n0.273257 0.633568 0.029252 O\n0.111977 0.006333 0.365014 O\n0.378994 0.302350 0.033149 O\n0.359896 0.346744 0.123305 O\n0.040420 0.764902 0.274361 O\n0.015597 0.113856 0.523301 O\n0.270819 0.376703 0.254581 O\n0.486801 0.027523 0.261848 O\n0.060779 0.437403 0.429894 O\n0.527868 0.752686 0.030184 O\n0.756024 0.132095 0.061919 O\n0.368135 0.766023 0.133078 O\n0.619628 0.284251 0.194080 O\n0.227500 0.957691 0.252805 O\n0.503795 0.205661 0.309567 O\n0.267732 0.629326 0.363080 O\n0.579175 0.933358 0.062392 O\n0.117100 0.989090 0.699095 O\n0.705411 0.597547 0.097679 O\n0.405605 0.265279 0.421229 O\n0.925302 0.221519 0.092065 O\n0.227578 0.502873 0.473395 O\n0.774023 0.453947 0.216169 O\n0.066771 0.764906 0.584544 O\n0.554299 0.701507 0.256887 O\n0.009744 0.123826 0.857848 O\n0.275564 0.424057 0.581542 O\n0.429594 0.070217 0.594550 O\n0.668425 0.396061 0.324481 O\n0.072473 0.419017 0.756397 O\n0.482021 0.764588 0.375337 O\n0.774647 0.062655 0.421624 O\n0.378670 0.718332 0.481566 O\n0.617159 0.286572 0.520542 O\n0.240132 0.926686 0.583339 O\n0.512679 0.229537 0.633640 O\n0.874402 0.568305 0.257253 O\n0.287691 0.616727 0.684824 O\n0.565633 0.910020 0.413131 O\n0.709869 0.583526 0.425874 O\n0.912358 0.873789 0.137046 O\n0.418275 0.268871 0.746471 O\n0.938995 0.219826 0.420374 O\n0.218730 0.518524 0.796837 O\n0.766534 0.476397 0.541711 O\n0.093986 0.768693 0.907117 O\n0.582502 0.710514 0.588217 O\n0.293599 0.408324 0.905127 O\n0.878163 0.035250 0.310631 O\n0.469592 0.055760 0.926521 O\n0.707453 0.387873 0.647918 O\n0.502588 0.760942 0.698339 O\n0.778742 0.070793 0.748431 O\n0.388100 0.718956 0.803870 O\n0.626022 0.285197 0.831406 O\n0.235814 0.938423 0.919632 O\n0.606356 0.260834 0.926843 O\n0.910808 0.564787 0.577645 O\n0.560560 0.920809 0.737914 O\n0.721179 0.587461 0.751578 O\n0.004082 0.885811 0.473151 O\n0.953886 0.216824 0.748745 O\n0.784992 0.523140 0.856599 O\n0.582094 0.717388 0.919451 O\n0.883611 0.010625 0.637818 O\n0.740077 0.389099 0.964350 O\n0.913172 0.589733 0.904397 O\n0.991664 0.891831 0.806930 O\n0.885439 0.972597 0.972271 O\n",
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],
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"formula_full": "Na20 Zr11 Si10 P8 O72",
"formula_reduced": "Na20Zr11Si10(PO9)8",
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"updated_at": "2021-11-28T01:35:40.831000Z",
"spacegroup": 1
},
{
"id": "mp-1218814",
"created_at": "2022-09-04T14:42:14.882827Z",
"structure_string": "Sr2 La6 Cu3 Ir1 O16\n1.0\n2.706226 8.506427 0.000000\n-2.706226 8.506427 0.000000\n0.000000 7.142567 8.442753\nSr La Cu Ir O\n2 6 3 1 16\ndirect\n0.361673 0.361673 0.632778 Sr\n0.638327 0.638327 0.367222 Sr\n0.138758 0.138758 0.611665 La\n0.139920 0.139920 0.097163 La\n0.861242 0.861242 0.388335 La\n0.860080 0.860080 0.902837 La\n0.356658 0.356658 0.141374 La\n0.643342 0.643342 0.858626 La\n0.506277 0.506277 0.747001 Cu\n0.493723 0.493723 0.252999 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Ir\n0.247769 0.736631 0.130209 O\n0.231142 0.737178 0.649595 O\n0.263369 0.752231 0.869791 O\n0.262822 0.768858 0.350405 O\n0.752231 0.263369 0.869791 O\n0.768858 0.262822 0.350405 O\n0.736631 0.247769 0.130209 O\n0.737178 0.231142 0.649595 O\n0.313454 0.313454 0.434112 O\n0.310046 0.310046 0.978653 O\n0.686546 0.686546 0.565888 O\n0.689954 0.689954 0.021347 O\n0.162877 0.162877 0.358110 O\n0.176078 0.176078 0.839153 O\n0.837123 0.837123 0.641890 O\n0.823922 0.823922 0.160847 O\n",
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"elements": [
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"volume": 388.709648725207,
"volume_molar": 8.360229354976253,
"formula_full": "Sr2 La6 Cu3 Ir1 O16",
"formula_reduced": "Sr2La6Cu3IrO16",
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"energy": -211.92226062,
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"spacegroup": 12
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{
"id": "mp-570270",
"created_at": "2022-09-04T14:42:14.904224Z",
"structure_string": "Nb4 Se4 Cl12\n1.0\n7.097253 0.000000 0.000000\n0.000000 6.648759 0.000000\n0.000000 1.760108 12.009786\nNb Se Cl\n4 4 12\ndirect\n0.637953 0.928048 0.146196 Nb\n0.362047 0.928048 0.646196 Nb\n0.637953 0.071952 0.353804 Nb\n0.362047 0.071952 0.853804 Nb\n0.908755 0.837972 0.301285 Se\n0.908755 0.162028 0.198715 Se\n0.091245 0.837972 0.801285 Se\n0.091245 0.162028 0.698715 Se\n0.776055 0.348858 0.427828 Cl\n0.223945 0.348858 0.927828 Cl\n0.550877 0.764148 0.801884 Cl\n0.330298 0.852295 0.040906 Cl\n0.449123 0.764148 0.301884 Cl\n0.223945 0.651142 0.572172 Cl\n0.330298 0.147705 0.459094 Cl\n0.550877 0.235852 0.698116 Cl\n0.669702 0.147705 0.959094 Cl\n0.449123 0.235852 0.198116 Cl\n0.776055 0.651142 0.072172 Cl\n0.669702 0.852295 0.540906 Cl\n",
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"elements": [
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],
"chemical_system": "Cl-Nb-Se",
"density": 3.26091655731831,
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"volume": 566.7168781400159,
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"formula_full": "Nb4 Se4 Cl12",
"formula_reduced": "NbSeCl3",
"formula_anonymous": "ABC3",
"energy": -107.8478329,
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},
{
"id": "mp-756161",
"created_at": "2022-09-04T14:42:14.877487Z",
"structure_string": "Li3 Co4 Te1 O8\n1.0\n3.087719 5.200840 0.000000\n-3.087719 5.200840 0.000000\n0.000000 3.596212 5.031830\nLi Co Te O\n3 4 1 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Te\n0.744751 0.744751 0.748457 O\n0.262483 0.742221 0.237501 O\n0.742221 0.262483 0.237501 O\n0.255249 0.255249 0.251543 O\n0.249790 0.249790 0.730959 O\n0.737517 0.257779 0.762499 O\n0.257779 0.737517 0.762499 O\n0.750210 0.750210 0.269041 O\n",
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"formula_full": "Li3 Co4 Te1 O8",
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{
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"created_at": "2022-09-04T14:42:14.877529Z",
"structure_string": "K6 Tc3 H27\n1.0\n4.802293 -8.317815 0.000000\n4.802293 8.317815 0.000000\n0.000000 0.000000 5.596604\nK Tc H\n6 3 27\ndirect\n0.262073 0.000000 0.500000 K\n0.000000 0.262073 0.500000 K\n0.737927 0.737927 0.500000 K\n0.588534 0.000000 0.000000 K\n0.000000 0.588534 0.000000 K\n0.411466 0.411466 0.000000 K\n0.000000 0.000000 0.000000 Tc\n0.333333 0.666667 0.500000 Tc\n0.666667 0.333333 0.500000 Tc\n0.873254 0.000000 0.211453 H\n0.000000 0.873254 0.211453 H\n0.873254 0.000000 0.788547 H\n0.000000 0.873254 0.788547 H\n0.126746 0.126746 0.211453 H\n0.126746 0.126746 0.788547 H\n0.172369 0.000000 0.000000 H\n0.000000 0.172369 0.000000 H\n0.827631 0.827631 0.000000 H\n0.225240 0.533640 0.281835 H\n0.466360 0.691600 0.281835 H\n0.225240 0.533640 0.718165 H\n0.533640 0.225240 0.718165 H\n0.308400 0.774760 0.281835 H\n0.466360 0.691600 0.718165 H\n0.691600 0.466360 0.718165 H\n0.533640 0.225240 0.281835 H\n0.308400 0.774760 0.718165 H\n0.691600 0.466360 0.281835 H\n0.774760 0.308400 0.718165 H\n0.774760 0.308400 0.281835 H\n0.368065 0.513876 0.500000 H\n0.486124 0.854189 0.500000 H\n0.513876 0.368065 0.500000 H\n0.145811 0.631935 0.500000 H\n0.854189 0.486124 0.500000 H\n0.631935 0.145811 0.500000 H\n",
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"spacegroup": 189
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{
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"structure_string": "La2 Zn1 Cr1 O6\n1.0\n4.762092 -2.818346 0.000000\n4.762092 2.818346 0.000000\n3.094112 0.000000 4.587709\nLa Zn Cr O\n2 1 1 6\ndirect\n0.751027 0.751027 0.751027 La\n0.248973 0.248973 0.248973 La\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Cr\n0.763624 0.316729 0.165014 O\n0.165014 0.763624 0.316729 O\n0.316729 0.165014 0.763624 O\n0.236376 0.683271 0.834986 O\n0.683271 0.834986 0.236376 O\n0.834986 0.236376 0.683271 O\n",
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"formula_full": "La2 Zn1 Cr1 O6",
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{
"id": "mp-1522824",
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"structure_string": "Na1 Eu1 Hf1 Sn1 O6\n1.0\n-0.000000 -4.093495 -4.093495\n4.093495 -0.000000 -4.093495\n4.093495 -4.093495 -0.000000\nNa Eu Hf Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Eu\n-0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Sn\n0.749795 0.250205 0.250205 O\n0.250205 0.749795 0.749795 O\n0.749795 0.250205 0.749795 O\n0.250205 0.749795 0.250205 O\n0.749795 0.749795 0.250205 O\n0.250205 0.250205 0.749795 O\n",
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{
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"structure_string": "Li1 Mn1 F4\n1.0\n3.191143 -3.350618 0.000000\n3.191143 3.350618 0.000000\n0.000000 0.000000 3.187566\nLi Mn F\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Mn\n0.693261 0.306739 0.000000 F\n0.306739 0.693261 0.000000 F\n0.211058 0.211058 0.500000 F\n0.788942 0.788942 0.500000 F\n",
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{
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}