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{
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{
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"structure_string": "Ce4 Se8\n1.0\n5.233649 0.000000 0.000000\n0.000000 5.607680 0.000000\n0.000000 0.013354 10.620254\nCe Se\n4 8\ndirect\n0.250000 0.758676 0.864400 Ce\n0.750000 0.241324 0.135600 Ce\n0.750000 0.256366 0.631881 Ce\n0.250000 0.743634 0.368119 Ce\n0.250000 0.257952 0.931986 Se\n0.750000 0.742048 0.068014 Se\n0.750000 0.763542 0.746879 Se\n0.250000 0.236458 0.253121 Se\n0.250000 0.507172 0.613578 Se\n0.750000 0.492828 0.386422 Se\n0.250000 0.014958 0.610326 Se\n0.750000 0.985042 0.389674 Se\n",
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{
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{
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"structure_string": "Li2 Mn2 F8\n1.0\n2.751385 5.639524 0.000000\n-2.751385 5.639524 0.000000\n0.000000 2.058846 4.476823\nLi Mn F\n2 2 8\ndirect\n0.675807 0.314830 0.255934 Li\n0.314830 0.675807 0.755934 Li\n0.992276 0.498756 0.501401 Mn\n0.498756 0.992276 0.001401 Mn\n0.479364 0.724451 0.315815 F\n0.012613 0.274320 0.314979 F\n0.724451 0.479364 0.815815 F\n0.274320 0.012613 0.814979 F\n0.954738 0.736857 0.685661 F\n0.489209 0.282175 0.692483 F\n0.736857 0.954738 0.185661 F\n0.282175 0.489209 0.192483 F\n",
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{
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"structure_string": "Ti7 Ni3 N10\n1.0\n-2.514206 2.672562 7.116931\n2.514206 -2.672562 7.116931\n2.514206 2.672562 -7.116931\nTi Ni N\n7 3 10\ndirect\n0.900601 0.405881 0.505280 Ti\n0.799487 0.800758 0.001271 Ti\n0.600401 0.588164 0.987763 Ti\n0.500000 0.995642 0.495642 Ti\n0.399599 0.387361 0.987763 Ti\n0.200513 0.201784 0.001271 Ti\n0.099399 0.604678 0.505280 Ti\n0.000000 0.066232 0.066232 Ni\n0.704474 0.217712 0.513238 Ni\n0.295526 0.808764 0.513238 Ni\n0.953130 0.858000 0.411970 N\n0.854377 0.266404 0.922161 N\n0.738132 0.643818 0.381950 N\n0.655757 0.067784 0.922161 N\n0.553970 0.458840 0.411970 N\n0.446030 0.858000 0.904870 N\n0.344243 0.266404 0.412026 N\n0.261868 0.643818 0.905686 N\n0.145623 0.067784 0.412026 N\n0.046870 0.458840 0.904870 N\n",
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{
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"structure_string": "Li8 V4 O8 F4\n1.0\n-3.039098 0.000000 0.000000\n1.509405 7.745320 0.000000\n-0.029352 -3.155533 -9.827514\nLi V O F\n8 4 8 4\ndirect\n0.580030 0.160091 0.119979 Li\n0.920626 0.840622 0.128539 Li\n0.938890 0.877884 0.646461 Li\n0.570107 0.139808 0.627976 Li\n0.073649 0.148083 0.365417 Li\n0.439506 0.878341 0.883557 Li\n0.421553 0.841547 0.383098 Li\n0.064399 0.131678 0.850734 Li\n0.752005 0.499487 0.371989 V\n0.745223 0.493123 0.882781 V\n0.254789 0.502031 0.127680 V\n0.228007 0.482996 0.610916 V\n0.694750 0.351945 0.011096 O\n0.676450 0.341761 0.502395 O\n0.815090 0.653426 0.246073 O\n0.164478 0.347112 0.255068 O\n0.171504 0.368171 0.757307 O\n0.335267 0.642282 0.492131 O\n0.341433 0.652701 0.995786 O\n0.499153 0.999996 0.750586 O\n0.813734 0.650137 0.740718 F\n0.000162 0.999301 0.010007 F\n0.000288 0.998780 0.490324 F\n0.498829 0.998696 0.249382 F\n",
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{
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"structure_string": "Cs2 Na1 Tl1 Br6\n1.0\n0.000000 5.745460 5.745460\n5.745460 0.000000 5.745460\n5.745460 5.745460 0.000000\nCs Na Tl Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Tl\n0.756959 0.243041 0.243041 Br\n0.243041 0.243041 0.756958 Br\n0.243041 0.756959 0.756959 Br\n0.243041 0.756959 0.243041 Br\n0.756958 0.243041 0.756959 Br\n0.756959 0.756959 0.243041 Br\n",
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{
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{
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"structure_string": "Li2 Cr4 P4 O16\n1.0\n5.534370 0.000000 0.000000\n1.302254 6.275200 0.000000\n1.165890 2.456740 8.934251\nLi Cr P O\n2 4 4 16\ndirect\n0.817188 0.117517 0.617169 Li\n0.182812 0.882483 0.382831 Li\n0.685209 0.336268 0.916503 Cr\n0.132107 0.551351 0.711563 Cr\n0.867893 0.448649 0.288437 Cr\n0.314791 0.663732 0.083497 Cr\n0.805331 0.790254 0.949678 P\n0.684750 0.661392 0.576400 P\n0.315250 0.338608 0.423600 P\n0.194669 0.209746 0.050322 P\n0.609306 0.664833 0.921194 O\n0.059176 0.705923 0.874069 O\n0.171989 0.263674 0.879251 O\n0.727702 0.036906 0.877102 O\n0.879494 0.810287 0.578529 O\n0.809578 0.437163 0.688013 O\n0.416593 0.739062 0.630585 O\n0.311352 0.366144 0.581064 O\n0.688648 0.633856 0.418936 O\n0.583407 0.260938 0.369415 O\n0.190422 0.562837 0.311987 O\n0.120506 0.189713 0.421471 O\n0.272298 0.963094 0.122898 O\n0.828011 0.736326 0.120749 O\n0.940824 0.294077 0.125931 O\n0.390694 0.335167 0.078806 O\n",
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{
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"structure_string": "Ca6 La14 Mg7 Ti13 O60\n1.0\n-5.567326 0.000000 0.000000\n-0.037719 -5.601892 0.000000\n-0.016233 -0.088437 39.415832\nCa La Mg Ti O\n6 14 7 13 60\ndirect\n0.513710 0.540962 0.351525 Ca\n0.512464 0.539171 0.152139 Ca\n0.008182 0.964345 0.249493 Ca\n0.008235 0.965980 0.449168 Ca\n0.999622 0.969440 0.653876 Ca\n0.999564 0.968777 0.847283 Ca\n0.994337 0.026402 0.153496 La\n0.994133 0.026147 0.352634 La\n0.996344 0.024952 0.554585 La\n0.000271 0.024980 0.750645 La\n0.003190 0.022013 0.944875 La\n0.508405 0.530206 0.553127 La\n0.515651 0.544002 0.750592 La\n0.511111 0.541084 0.946962 La\n0.491222 0.470754 0.047648 La\n0.490242 0.463688 0.248092 La\n0.490188 0.447600 0.652839 La\n0.491363 0.465227 0.447235 La\n0.488784 0.446442 0.848261 La\n0.003697 0.974413 0.046750 La\n0.499786 0.000585 0.998690 Mg\n0.499757 0.998262 0.200675 Mg\n0.501507 0.997922 0.602337 Mg\n0.500355 0.998802 0.898138 Mg\n0.499424 0.998697 0.399857 Mg\n0.500300 0.996864 0.699706 Mg\n0.500063 0.997261 0.800784 Mg\n0.000468 0.497755 0.997445 Ti\n0.996517 0.497896 0.101035 Ti\n0.999179 0.501028 0.200598 Ti\n0.996180 0.495892 0.300801 Ti\n0.999065 0.501141 0.400257 Ti\n0.996988 0.498820 0.500263 Ti\n0.999887 0.502615 0.603575 Ti\n0.004145 0.500958 0.701188 Ti\n0.003336 0.500619 0.800100 Ti\n0.998998 0.501024 0.896160 Ti\n0.496912 0.996672 0.101061 Ti\n0.495847 0.992918 0.299619 Ti\n0.496984 0.997125 0.498847 Ti\n0.920147 0.512453 0.052943 O\n0.917568 0.521065 0.250792 O\n0.918629 0.521207 0.449915 O\n0.915899 0.525749 0.648898 O\n0.912499 0.526179 0.850315 O\n0.784486 0.771124 0.191266 O\n0.773557 0.773623 0.109299 O\n0.774931 0.773401 0.308891 O\n0.785104 0.771280 0.390682 O\n0.772438 0.769621 0.508137 O\n0.778442 0.764296 0.588688 O\n0.788525 0.770164 0.709089 O\n0.787540 0.769599 0.790644 O\n0.781703 0.764868 0.910441 O\n0.787517 0.769665 0.993735 O\n0.727324 0.290847 0.190994 O\n0.727758 0.282694 0.309302 O\n0.727825 0.291368 0.390514 O\n0.729712 0.275841 0.109810 O\n0.734819 0.285706 0.588800 O\n0.730229 0.278359 0.508000 O\n0.731870 0.290100 0.910761 O\n0.729581 0.293457 0.709311 O\n0.730632 0.292425 0.790584 O\n0.735555 0.283212 0.994104 O\n0.577728 0.015194 0.052958 O\n0.589443 0.024074 0.252613 O\n0.598215 0.042460 0.650137 O\n0.589862 0.022615 0.451845 O\n0.598143 0.041817 0.849946 O\n0.417794 0.979850 0.347300 O\n0.418215 0.979165 0.148187 O\n0.425002 0.988509 0.546927 O\n0.407847 0.972076 0.750106 O\n0.411048 0.971902 0.949794 O\n0.264803 0.717448 0.010933 O\n0.268704 0.729592 0.091313 O\n0.267515 0.713424 0.208459 O\n0.273655 0.726070 0.290269 O\n0.267708 0.712608 0.605435 O\n0.267932 0.713721 0.407921 O\n0.274881 0.725556 0.490254 O\n0.266868 0.708877 0.892621 O\n0.268648 0.708909 0.690422 O\n0.268264 0.708476 0.809221 O\n0.222339 0.235179 0.010967 O\n0.225321 0.226470 0.091738 O\n0.206281 0.224648 0.209186 O\n0.221213 0.224773 0.290460 O\n0.206711 0.225089 0.408676 O\n0.228211 0.227484 0.490023 O\n0.207245 0.227447 0.606300 O\n0.207221 0.228950 0.690218 O\n0.203735 0.226161 0.891939 O\n0.206463 0.228189 0.809492 O\n0.089955 0.483926 0.149345 O\n0.090872 0.484178 0.348354 O\n0.080262 0.487986 0.546759 O\n0.088013 0.484250 0.749873 O\n0.083182 0.485183 0.951739 O\n",
"nsites": 100,
"nelements": 5,
"elements": [
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"La",
"Mg",
"Ti",
"O"
],
"chemical_system": "Ca-La-Mg-O-Ti",
"density": 5.3188677240197775,
"density_atomic": 0.08134819434481218,
"volume": 1229.283585276989,
"volume_molar": 7.402918784495491,
"formula_full": "Ca6 La14 Mg7 Ti13 O60",
"formula_reduced": "Ca6La14Mg7Ti13O60",
"formula_anonymous": "A6B7C13D14E60",
"energy": -853.9660335200001,
"energy_per_atom": -8.5396603352,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -812.7460335200001,
"band_gap": 1.1974,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.27e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.015000Z",
"spacegroup": 1
},
{
"id": "mp-1358892",
"created_at": "2022-09-04T14:40:13.007895Z",
"structure_string": "Ti4 Zn4 As4 O20\n1.0\n6.095608 0.000000 0.000000\n0.000000 8.114843 0.000000\n0.000000 0.000000 8.516306\nTi Zn As O\n4 4 4 20\ndirect\n0.259565 0.752949 0.005903 Ti\n0.240435 0.247051 0.505903 Ti\n0.740435 0.252949 0.494097 Ti\n0.759565 0.747051 0.994097 Ti\n0.053058 0.815968 0.684528 Zn\n0.446942 0.184032 0.184528 Zn\n0.946942 0.315968 0.815472 Zn\n0.553058 0.684032 0.315472 Zn\n0.487943 0.097717 0.822345 As\n0.012057 0.902283 0.322345 As\n0.512057 0.597717 0.677655 As\n0.987943 0.402283 0.177655 As\n0.510642 0.901526 0.911032 O\n0.989358 0.098474 0.411032 O\n0.489358 0.401526 0.588968 O\n0.010642 0.598474 0.088968 O\n0.448878 0.241386 0.970027 O\n0.051122 0.758614 0.470027 O\n0.551122 0.741386 0.529973 O\n0.948878 0.258614 0.029973 O\n0.728625 0.137712 0.715988 O\n0.771375 0.862288 0.215988 O\n0.271375 0.637712 0.784012 O\n0.228625 0.362288 0.284012 O\n0.262696 0.092800 0.693576 O\n0.237304 0.907200 0.193576 O\n0.737304 0.592800 0.806424 O\n0.762696 0.407200 0.306424 O\n0.998662 0.864064 0.899623 O\n0.501338 0.135936 0.399623 O\n0.001338 0.364064 0.600377 O\n0.498662 0.635936 0.100377 O\n",
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"elements": [
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],
"chemical_system": "As-O-Ti-Zn",
"density": 4.228737315873463,
"density_atomic": 0.07596290562764528,
"volume": 421.25824092166107,
"volume_molar": 7.927738822313235,
"formula_full": "Ti4 Zn4 As4 O20",
"formula_reduced": "TiZnAsO5",
"formula_anonymous": "ABCD5",
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"updated_at": "2021-11-28T01:34:57.756000Z",
"spacegroup": 19
},
{
"id": "mp-975920",
"created_at": "2022-09-04T14:40:13.070711Z",
"structure_string": "Pr1 Sm1 Tl2\n1.0\n0.000000 3.907441 3.907441\n3.907441 0.000000 3.907441\n3.907441 3.907441 0.000000\nPr Sm Tl\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Sm\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n",
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"volume": 119.31836210644913,
"volume_molar": 17.96379929644217,
"formula_full": "Pr1 Sm1 Tl2",
"formula_reduced": "PrSmTl2",
"formula_anonymous": "ABC2",
"energy": -15.77830257,
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"updated_at": "2021-11-28T01:34:51.842000Z",
"spacegroup": 225
}
]
}