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{
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"structure_string": "In16 Se12\n1.0\n4.178928 0.000000 0.000000\n0.000000 12.571130 0.000000\n0.000000 0.000000 15.593679\nIn Se\n16 12\ndirect\n0.000000 0.604582 0.576888 In\n0.000000 0.395418 0.423112 In\n0.500000 0.104582 0.923112 In\n0.500000 0.895418 0.076888 In\n0.500000 0.145432 0.531967 In\n0.500000 0.854568 0.468033 In\n0.000000 0.645432 0.968033 In\n0.000000 0.354568 0.031967 In\n0.500000 0.024604 0.684980 In\n0.500000 0.975396 0.315020 In\n0.000000 0.524604 0.815020 In\n0.000000 0.475396 0.184980 In\n0.500000 0.838173 0.789768 In\n0.500000 0.161827 0.210232 In\n0.000000 0.338173 0.710232 In\n0.000000 0.661827 0.289768 In\n0.500000 0.656298 0.075509 Se\n0.500000 0.343702 0.924491 Se\n0.000000 0.156298 0.424491 Se\n0.000000 0.843702 0.575509 Se\n0.500000 0.636980 0.730682 Se\n0.500000 0.363020 0.269318 Se\n0.000000 0.136980 0.769318 Se\n0.000000 0.863020 0.230682 Se\n0.500000 0.349184 0.596419 Se\n0.500000 0.650816 0.403581 Se\n0.000000 0.849184 0.903581 Se\n0.000000 0.150816 0.096419 Se\n",
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"structure_string": "K2 Ti6 Nb2 O18\n1.0\n3.819048 0.000000 0.000000\n0.000000 6.460507 0.000000\n0.000000 0.000000 15.074669\nK Ti Nb O\n2 6 2 18\ndirect\n0.500000 0.223137 0.248807 K\n0.000000 0.776863 0.748807 K\n0.000000 0.310089 0.461881 Ti\n0.000000 0.313025 0.047475 Ti\n0.500000 0.686975 0.547475 Ti\n0.500000 0.689911 0.961881 Ti\n0.000000 0.763495 0.121774 Ti\n0.500000 0.236505 0.621774 Ti\n0.000000 0.762028 0.368571 Nb\n0.500000 0.237972 0.868571 Nb\n0.000000 0.652657 0.990436 O\n0.000000 0.651365 0.511333 O\n0.500000 0.348635 0.011333 O\n0.500000 0.347343 0.490436 O\n0.000000 0.835402 0.247422 O\n0.500000 0.164598 0.747422 O\n0.000000 0.063840 0.408868 O\n0.000000 0.061025 0.094010 O\n0.500000 0.938975 0.594010 O\n0.500000 0.936160 0.908868 O\n0.000000 0.462511 0.353032 O\n0.000000 0.469530 0.148447 O\n0.500000 0.530470 0.648447 O\n0.500000 0.537489 0.853032 O\n0.000000 0.236736 0.903655 O\n0.000000 0.240105 0.594288 O\n0.500000 0.759895 0.094288 O\n0.500000 0.763264 0.403655 O\n",
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{
"id": "mp-1078930",
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{
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"structure_string": "Fe6 O4 F8\n1.0\n4.811729 0.000000 0.000000\n0.000000 5.749453 0.000000\n0.000000 0.475780 7.903310\nFe O F\n6 4 8\ndirect\n0.485276 0.219765 0.001595 Fe\n0.491434 0.568439 0.645284 Fe\n0.526079 0.905557 0.325188 Fe\n0.985276 0.780235 0.998405 Fe\n0.991434 0.431561 0.354716 Fe\n0.026079 0.094443 0.674812 Fe\n0.202148 0.036292 0.907678 O\n0.199168 0.388871 0.560731 O\n0.702148 0.963708 0.092322 O\n0.699168 0.611129 0.439269 O\n0.186399 0.711283 0.227035 F\n0.306823 0.872380 0.568287 F\n0.307993 0.541972 0.900137 F\n0.294681 0.231639 0.229529 F\n0.686399 0.288717 0.772965 F\n0.806823 0.127620 0.431713 F\n0.807993 0.458028 0.099863 F\n0.794681 0.768361 0.770471 F\n",
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{
"id": "mp-1111259",
"created_at": "2022-09-04T14:40:17.253644Z",
"structure_string": "K2 Li1 Dy1 Cl6\n1.0\n0.000000 5.189577 5.189577\n5.189577 0.000000 5.189577\n5.189577 5.189577 0.000000\nK Li Dy Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Dy\n0.747099 0.252901 0.252901 Cl\n0.252901 0.252901 0.747099 Cl\n0.252901 0.747099 0.747099 Cl\n0.252901 0.747099 0.252901 Cl\n0.747099 0.252901 0.747099 Cl\n0.747099 0.747099 0.252901 Cl\n",
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{
"id": "mp-775334",
"created_at": "2022-09-04T14:40:17.256875Z",
"structure_string": "V3 Cu1 P4 O16\n1.0\n4.914880 -0.063241 0.000000\n-0.139127 9.983910 0.000000\n0.000000 0.000000 5.912570\nV Cu P O\n3 1 4 16\ndirect\n0.479810 0.229441 0.750000 V\n0.542573 0.780600 0.250000 V\n0.977358 0.268047 0.250000 V\n0.089262 0.710605 0.750000 Cu\n0.096666 0.600745 0.250000 P\n0.404444 0.094500 0.250000 P\n0.561723 0.902454 0.750000 P\n0.921439 0.403801 0.750000 P\n0.140502 0.450251 0.250000 O\n0.260848 0.673173 0.054083 O\n0.260848 0.673173 0.445917 O\n0.224189 0.375582 0.750000 O\n0.253447 0.883396 0.750000 O\n0.262367 0.169085 0.047539 O\n0.262367 0.169085 0.452461 O\n0.328513 0.944711 0.250000 O\n0.642955 0.051172 0.750000 O\n0.692024 0.832381 0.537216 O\n0.692024 0.832381 0.962784 O\n0.711566 0.117756 0.250000 O\n0.793899 0.630478 0.250000 O\n0.769051 0.327729 0.547686 O\n0.769051 0.327729 0.952314 O\n0.863075 0.551727 0.750000 O\n",
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{
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"structure_string": "K6 Nd2 P4 O16\n1.0\n5.744398 0.000000 0.000000\n0.000000 7.578745 0.000000\n0.000000 0.171376 9.641289\nK Nd P O\n6 2 4 16\ndirect\n0.750000 0.641331 0.091336 K\n0.250000 0.505026 0.309498 K\n0.750000 0.203612 0.416477 K\n0.250000 0.358669 0.908664 K\n0.250000 0.796388 0.583523 K\n0.750000 0.494974 0.690502 K\n0.750000 0.995037 0.790484 Nd\n0.250000 0.004963 0.209516 Nd\n0.750000 0.766682 0.413281 P\n0.250000 0.233318 0.586719 P\n0.750000 0.192263 0.073085 P\n0.250000 0.807737 0.926915 P\n0.971546 0.245973 0.155756 O\n0.471546 0.754027 0.844244 O\n0.028454 0.754027 0.844244 O\n0.528454 0.245973 0.155756 O\n0.971364 0.845333 0.340242 O\n0.471364 0.154667 0.659758 O\n0.028636 0.154667 0.659758 O\n0.528636 0.845333 0.340242 O\n0.750000 0.990059 0.048388 O\n0.250000 0.009941 0.951612 O\n0.750000 0.283523 0.926246 O\n0.250000 0.716477 0.073754 O\n0.250000 0.178129 0.431461 O\n0.750000 0.821871 0.568539 O\n0.250000 0.435324 0.600529 O\n0.750000 0.564676 0.399471 O\n",
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{
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"structure_string": "Li12 Mn4 F20\n1.0\n6.623874 0.000000 0.000000\n0.000000 6.718010 0.000000\n0.000000 0.000000 10.601016\nLi Mn F\n12 4 20\ndirect\n0.250000 0.762737 0.045163 Li\n0.960759 0.230882 0.172895 Li\n0.539241 0.230882 0.172895 Li\n0.039241 0.730882 0.327105 Li\n0.460759 0.730882 0.327105 Li\n0.750000 0.262737 0.454837 Li\n0.250000 0.737263 0.545163 Li\n0.960759 0.269118 0.672895 Li\n0.539241 0.269118 0.672895 Li\n0.460759 0.769118 0.827105 Li\n0.039241 0.769118 0.827105 Li\n0.750000 0.237263 0.954837 Li\n0.750000 0.733584 0.079152 Mn\n0.250000 0.233584 0.420848 Mn\n0.750000 0.766416 0.579152 Mn\n0.250000 0.266416 0.920848 Mn\n0.250000 0.949753 0.904018 F\n0.034744 0.738342 0.152216 F\n0.465256 0.738342 0.152216 F\n0.250000 0.240038 0.118521 F\n0.750000 0.419960 0.098538 F\n0.250000 0.919960 0.401462 F\n0.750000 0.740038 0.381479 F\n0.965256 0.238342 0.347784 F\n0.534744 0.238342 0.347784 F\n0.750000 0.449753 0.595982 F\n0.250000 0.550247 0.404018 F\n0.465256 0.761658 0.652216 F\n0.034744 0.761658 0.652216 F\n0.250000 0.259962 0.618521 F\n0.750000 0.080040 0.598538 F\n0.250000 0.580040 0.901462 F\n0.750000 0.759962 0.881479 F\n0.965256 0.261658 0.847784 F\n0.534744 0.261658 0.847784 F\n0.750000 0.050247 0.095982 F\n",
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{
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"structure_string": "Er6 Fe4 Ge6\n1.0\n4.135285 0.000000 0.000000\n-2.067643 5.288894 0.000000\n0.000000 0.000000 13.694190\nEr Fe Ge\n6 4 6\ndirect\n0.080605 0.161210 0.388458 Er\n0.919395 0.838790 0.611542 Er\n0.080605 0.161210 0.111542 Er\n0.919395 0.838790 0.888458 Er\n0.361368 0.722735 0.250000 Er\n0.638632 0.277265 0.750000 Er\n0.214228 0.428455 0.915877 Fe\n0.785772 0.571545 0.084123 Fe\n0.214228 0.428455 0.584123 Fe\n0.785772 0.571545 0.415877 Fe\n0.376471 0.752941 0.459192 Ge\n0.623529 0.247059 0.540808 Ge\n0.376471 0.752941 0.040808 Ge\n0.623529 0.247059 0.959192 Ge\n0.668700 0.337400 0.250000 Ge\n0.331300 0.662600 0.750000 Ge\n",
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{
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"structure_string": "Li3 Fe1 O6\n1.0\n3.848803 -6.001585 0.000000\n3.848803 6.001585 0.000000\n0.000000 0.000000 34.257035\nLi Fe O\n3 1 6\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.244676 O\n0.000000 0.000000 0.755324 O\n0.260945 0.032713 0.000000 O\n0.739055 0.967287 0.000000 O\n0.032713 0.260945 0.000000 O\n0.967287 0.739055 0.000000 O\n",
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"updated_at": "2021-11-28T01:35:01.317000Z",
"spacegroup": 65
},
{
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"created_at": "2022-09-04T14:40:17.281252Z",
"structure_string": "Ba4 Ti24 O44\n1.0\n5.051467 -5.860484 0.000000\n5.051467 5.860484 0.000000\n0.000000 0.000000 14.298151\nBa Ti O\n4 24 44\ndirect\n0.580797 0.580797 0.422400 Ba\n0.903570 0.903570 0.593707 Ba\n0.419203 0.419203 0.922400 Ba\n0.096430 0.096430 0.093707 Ba\n0.304841 0.054538 0.322614 Ti\n0.452113 0.201239 0.680105 Ti\n0.945462 0.695159 0.822614 Ti\n0.798761 0.547887 0.180105 Ti\n0.201239 0.452113 0.680105 Ti\n0.054538 0.304841 0.322614 Ti\n0.547887 0.798761 0.180105 Ti\n0.695159 0.945462 0.822614 Ti\n0.506534 0.002359 0.495619 Ti\n0.997641 0.493466 0.995619 Ti\n0.002359 0.506534 0.495619 Ti\n0.493466 0.997641 0.995619 Ti\n0.174883 0.679423 0.346033 Ti\n0.810595 0.341535 0.646345 Ti\n0.320577 0.825117 0.846033 Ti\n0.658465 0.189405 0.146345 Ti\n0.341535 0.810595 0.646345 Ti\n0.679423 0.174883 0.346033 Ti\n0.189405 0.658465 0.146345 Ti\n0.825117 0.320577 0.846033 Ti\n0.242074 0.242074 0.494403 Ti\n0.757926 0.757926 0.994403 Ti\n0.920339 0.920339 0.336678 Ti\n0.079661 0.079661 0.836678 Ti\n0.129020 0.874680 0.255585 O\n0.629466 0.343242 0.747076 O\n0.125320 0.870980 0.755585 O\n0.656758 0.370534 0.247076 O\n0.343242 0.629466 0.747076 O\n0.874680 0.129020 0.255585 O\n0.370534 0.656758 0.247076 O\n0.870980 0.125320 0.755585 O\n0.346848 0.854977 0.409012 O\n0.647566 0.156950 0.590364 O\n0.145023 0.653152 0.909012 O\n0.843050 0.352434 0.090364 O\n0.156950 0.647566 0.590364 O\n0.854977 0.346848 0.409012 O\n0.352434 0.843050 0.090364 O\n0.653152 0.145023 0.909012 O\n0.463091 0.217426 0.418201 O\n0.293736 0.029847 0.582690 O\n0.782574 0.536909 0.918201 O\n0.970153 0.706264 0.082690 O\n0.029847 0.293736 0.582690 O\n0.217426 0.463091 0.418201 O\n0.706264 0.970153 0.082690 O\n0.536909 0.782574 0.918201 O\n0.750853 0.750853 0.255837 O\n0.761517 0.761517 0.753269 O\n0.249147 0.249147 0.755837 O\n0.238483 0.238483 0.253269 O\n0.530204 0.793221 0.573561 O\n0.717884 0.964327 0.420140 O\n0.206779 0.469796 0.073561 O\n0.035673 0.282116 0.920140 O\n0.964327 0.717884 0.420140 O\n0.793221 0.530204 0.573561 O\n0.282116 0.035673 0.920140 O\n0.469796 0.206779 0.073561 O\n0.085345 0.085345 0.409831 O\n0.379825 0.379825 0.597381 O\n0.914655 0.914655 0.909831 O\n0.620175 0.620175 0.097381 O\n0.525164 0.027135 0.247803 O\n0.474836 0.972865 0.747803 O\n0.972865 0.474836 0.747803 O\n0.027135 0.525164 0.247803 O\n",
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"elements": [
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"formula_full": "Ba4 Ti24 O44",
"formula_reduced": "BaTi6O11",
"formula_anonymous": "AB6C11",
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -629.64836872,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.432000Z",
"spacegroup": 36
},
{
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"created_at": "2022-09-04T14:40:17.282258Z",
"structure_string": "Mg4 Ge2 B4 Rh10\n1.0\n9.420121 0.000000 0.000000\n0.000000 9.420121 0.000000\n0.000000 0.000000 2.937303\nMg Ge B Rh\n4 2 4 10\ndirect\n0.825335 0.325335 0.000000 Mg\n0.325335 0.174665 0.000000 Mg\n0.674665 0.825335 0.000000 Mg\n0.174665 0.674665 0.000000 Mg\n0.000000 0.000000 0.000000 Ge\n0.500000 0.500000 0.000000 Ge\n0.625254 0.125254 0.000000 B\n0.125254 0.374746 0.000000 B\n0.874746 0.625254 0.000000 B\n0.374746 0.874746 0.000000 B\n0.072067 0.213616 0.500000 Rh\n0.213616 0.927933 0.500000 Rh\n0.786384 0.072067 0.500000 Rh\n0.927933 0.786384 0.500000 Rh\n0.427933 0.713616 0.500000 Rh\n0.572067 0.286384 0.500000 Rh\n0.713616 0.572067 0.500000 Rh\n0.286384 0.427933 0.500000 Rh\n0.500000 0.000000 0.500000 Rh\n0.000000 0.500000 0.500000 Rh\n",
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"elements": [
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"chemical_system": "B-Ge-Mg-Rh",
"density": 8.37619445773975,
"density_atomic": 0.07673054523934464,
"volume": 260.652389965616,
"volume_molar": 7.848426909016756,
"formula_full": "Mg4 Ge2 B4 Rh10",
"formula_reduced": "Mg2GeB2Rh5",
"formula_anonymous": "AB2C2D5",
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"updated_at": "2021-11-28T01:34:58.728000Z",
"spacegroup": 127
}
]
}