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{
"id": "mp-1218620",
"created_at": "2022-09-04T14:45:14.895459Z",
"structure_string": "Sr2 Cd2 Pb2\n1.0\n2.604416 6.042757 0.000000\n-2.604416 6.042757 0.000000\n0.000000 5.484788 6.102666\nSr Cd Pb\n2 2 2\ndirect\n0.456176 0.456176 0.794784 Sr\n0.543824 0.543824 0.205216 Sr\n0.845848 0.845848 0.601157 Cd\n0.154152 0.154152 0.398843 Cd\n0.167521 0.167521 0.773169 Pb\n0.832479 0.832479 0.226831 Pb\n",
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"elements": [
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"density": 7.040845941698995,
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"volume": 192.0857210142019,
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"formula_full": "Sr2 Cd2 Pb2",
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{
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"created_at": "2022-09-04T14:45:13.777835Z",
"structure_string": "Li1 Hf1 Mg30 O31\n1.0\n8.536108 0.000000 0.000000\n0.000000 8.557393 0.000000\n0.000000 0.000000 8.569418\nLi Hf Mg O\n1 1 30 31\ndirect\n0.000052 0.000000 0.000000 Li\n0.987350 0.500000 0.000000 Hf\n0.999828 0.000000 0.500000 Mg\n0.001361 0.500000 0.500000 Mg\n0.499718 0.000000 0.000000 Mg\n0.500061 0.500000 0.000000 Mg\n0.500120 0.000000 0.500000 Mg\n0.499853 0.500000 0.500000 Mg\n0.999911 0.757739 0.746447 Mg\n0.999911 0.242261 0.746447 Mg\n0.999911 0.757739 0.253553 Mg\n0.999911 0.242261 0.253553 Mg\n0.500217 0.751304 0.749463 Mg\n0.500217 0.248696 0.749463 Mg\n0.500217 0.751304 0.250537 Mg\n0.500217 0.248696 0.250537 Mg\n0.746158 0.758862 0.000000 Mg\n0.746158 0.241138 0.000000 Mg\n0.749551 0.752011 0.500000 Mg\n0.749551 0.247989 0.500000 Mg\n0.252419 0.756744 0.000000 Mg\n0.252419 0.243256 0.000000 Mg\n0.250393 0.751192 0.500000 Mg\n0.250393 0.248808 0.500000 Mg\n0.752284 0.000000 0.751817 Mg\n0.747922 0.500000 0.745562 Mg\n0.752284 0.000000 0.248183 Mg\n0.747922 0.500000 0.254438 Mg\n0.247694 0.000000 0.752537 Mg\n0.252981 0.500000 0.747079 Mg\n0.247694 0.000000 0.247463 Mg\n0.252981 0.500000 0.252921 Mg\n0.744123 0.000000 0.000000 O\n0.749234 0.000000 0.500000 O\n0.750212 0.500000 0.500000 O\n0.255846 0.000000 0.000000 O\n0.250533 0.500000 0.000000 O\n0.250739 0.000000 0.500000 O\n0.251763 0.500000 0.500000 O\n0.750334 0.751793 0.748377 O\n0.750334 0.248207 0.748377 O\n0.750334 0.751793 0.251623 O\n0.750334 0.248207 0.251623 O\n0.249476 0.749743 0.750974 O\n0.249476 0.250257 0.750974 O\n0.249476 0.749743 0.249026 O\n0.249476 0.250257 0.249026 O\n0.999553 0.741520 0.000000 O\n0.999553 0.258480 0.000000 O\n0.000171 0.748816 0.500000 O\n0.000171 0.251184 0.500000 O\n0.500023 0.748409 0.000000 O\n0.500023 0.251591 0.000000 O\n0.499694 0.749131 0.500000 O\n0.499694 0.250869 0.500000 O\n0.000272 0.000000 0.744109 O\n0.006237 0.500000 0.744141 O\n0.000272 0.000000 0.255891 O\n0.006237 0.500000 0.255859 O\n0.499655 0.000000 0.749514 O\n0.499719 0.500000 0.749609 O\n0.499655 0.000000 0.250486 O\n0.499719 0.500000 0.250391 O\n",
"nsites": 63,
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"elements": [
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"Hf",
"Mg",
"O"
],
"chemical_system": "Hf-Li-Mg-O",
"density": 3.741869993645201,
"density_atomic": 0.10064398940123154,
"volume": 625.9688270984725,
"volume_molar": 5.98360696533191,
"formula_full": "Li1 Hf1 Mg30 O31",
"formula_reduced": "LiHfMg30O31",
"formula_anonymous": "ABC30D31",
"energy": -399.90531662,
"energy_per_atom": -6.347703438412698,
"energy_above_hull": null,
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"band_gap": 0.4844999999999988,
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"updated_at": "2021-11-28T01:36:54.862000Z",
"spacegroup": 25
},
{
"id": "mp-7588",
"created_at": "2022-09-04T14:45:13.782660Z",
"structure_string": "Cd16 Ge16 O48\n1.0\n-6.319365 6.319365 6.238297\n6.319365 -6.319365 6.238297\n6.319365 6.319365 -6.238297\nCd Ge O\n16 16 48\ndirect\n0.125000 0.375000 0.250000 Cd\n0.125000 0.875000 0.250000 Cd\n0.625000 0.875000 0.750000 Cd\n0.125000 0.875000 0.750000 Cd\n0.499113 0.999113 0.500000 Cd\n0.249113 0.249113 0.000000 Cd\n0.750887 0.750887 0.000000 Cd\n0.000887 0.500887 0.500000 Cd\n0.242414 0.112232 0.618003 Cd\n0.874412 0.992414 0.630182 Cd\n0.362232 0.244230 0.369818 Cd\n0.494230 0.624412 0.381997 Cd\n0.007586 0.637768 0.881997 Cd\n0.375588 0.757586 0.869818 Cd\n0.887768 0.505770 0.130182 Cd\n0.755770 0.125588 0.118003 Cd\n0.737957 0.599235 0.607591 Ge\n0.380367 0.487957 0.638722 Ge\n0.849235 0.741644 0.361278 Ge\n0.991644 0.130367 0.392409 Ge\n0.512043 0.150765 0.892409 Ge\n0.869633 0.262043 0.861278 Ge\n0.400765 0.008356 0.138722 Ge\n0.258356 0.619633 0.107591 Ge\n0.500000 0.500000 0.000000 Ge\n0.750000 0.250000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.250000 0.750000 0.500000 Ge\n0.625000 0.875000 0.250000 Ge\n0.625000 0.375000 0.250000 Ge\n0.125000 0.375000 0.750000 Ge\n0.625000 0.375000 0.750000 Ge\n0.944435 0.380493 0.641407 O\n0.553029 0.694435 0.063942 O\n0.630493 0.489086 0.936058 O\n0.739086 0.303029 0.358593 O\n0.305565 0.369507 0.858593 O\n0.696971 0.055565 0.436058 O\n0.619507 0.260914 0.563942 O\n0.510914 0.446971 0.141407 O\n0.220911 0.740395 0.649319 O\n0.821592 0.970911 0.980516 O\n0.990395 0.841076 0.019484 O\n0.091076 0.571592 0.350681 O\n0.029089 0.009605 0.850681 O\n0.428408 0.779089 0.519484 O\n0.259605 0.908924 0.480516 O\n0.158924 0.178408 0.149319 O\n0.709349 0.750148 0.613780 O\n0.345569 0.459349 0.459201 O\n0.000148 0.886368 0.540799 O\n0.712378 0.557086 0.747927 O\n0.136368 0.095569 0.386220 O\n0.904431 0.290651 0.040799 O\n0.249852 0.863632 0.959201 O\n0.113632 0.654431 0.113780 O\n0.589928 0.452847 0.414279 O\n0.425649 0.339928 0.637081 O\n0.702847 0.788568 0.362919 O\n0.038568 0.175649 0.585721 O\n0.660072 0.297153 0.085721 O\n0.824351 0.410072 0.862919 O\n0.547153 0.961432 0.137081 O\n0.211432 0.574351 0.914279 O\n0.273540 0.486471 0.161251 O\n0.362289 0.023540 0.287070 O\n0.736471 0.075220 0.712930 O\n0.325220 0.112289 0.838749 O\n0.976460 0.263529 0.338749 O\n0.887711 0.726460 0.212930 O\n0.513529 0.674780 0.787070 O\n0.924780 0.637711 0.661251 O\n0.440841 0.785549 0.247927 O\n0.442914 0.190841 0.155292 O\n0.035549 0.287622 0.844708 O\n0.537622 0.192914 0.752073 O\n0.809159 0.964451 0.252073 O\n0.807086 0.559159 0.344708 O\n0.214451 0.462378 0.655292 O\n0.540651 0.999852 0.886220 O\n",
"nsites": 80,
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"elements": [
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"Ge",
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],
"chemical_system": "Cd-Ge-O",
"density": 6.213606936349901,
"density_atomic": 0.08028179373913909,
"volume": 996.4899421647862,
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"formula_full": "Cd16 Ge16 O48",
"formula_reduced": "CdGeO3",
"formula_anonymous": "ABC3",
"energy": -474.1457631100001,
"energy_per_atom": -5.926822038875001,
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"updated_at": "2021-11-28T01:36:58.321000Z",
"spacegroup": 88
},
{
"id": "mp-1209499",
"created_at": "2022-09-04T14:45:13.788333Z",
"structure_string": "Rb4 Cd4 O6\n1.0\n6.838175 0.000000 0.000000\n0.000000 6.626011 0.000000\n0.000000 3.244989 6.320446\nRb Cd O\n4 4 6\ndirect\n0.647302 0.172521 0.083375 Rb\n0.352698 0.827479 0.916625 Rb\n0.147302 0.827479 0.416625 Rb\n0.852698 0.172521 0.583375 Rb\n0.879230 0.663488 0.077472 Cd\n0.120770 0.336512 0.922528 Cd\n0.379230 0.336512 0.422528 Cd\n0.620770 0.663488 0.577472 Cd\n0.618101 0.610679 0.282073 O\n0.381899 0.389321 0.717927 O\n0.118101 0.389321 0.217927 O\n0.881899 0.610679 0.782073 O\n0.000000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 14,
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"elements": [
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"Cd",
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],
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"density": 5.146157181488449,
"density_atomic": 0.04888638762919305,
"volume": 286.37828808688135,
"volume_molar": 12.31864543905022,
"formula_full": "Rb4 Cd4 O6",
"formula_reduced": "Rb2Cd2O3",
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"energy": -56.62888277999999,
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{
"id": "mp-1194584",
"created_at": "2022-09-04T14:45:13.793329Z",
"structure_string": "Hg6 Te4 Se2 O20\n1.0\n5.583035 0.000000 0.000000\n0.000000 8.658624 0.000000\n0.000000 3.744305 10.734187\nHg Te Se O\n6 4 2 20\ndirect\n0.580110 0.683031 0.702018 Hg\n0.080110 0.316969 0.297982 Hg\n0.595477 0.989500 0.884162 Hg\n0.095477 0.010500 0.115838 Hg\n0.580964 0.992038 0.372137 Hg\n0.080964 0.007962 0.627863 Hg\n0.102565 0.707191 0.943015 Te\n0.602565 0.292809 0.056985 Te\n0.567267 0.272069 0.552500 Te\n0.067267 0.727931 0.447500 Te\n0.580752 0.644277 0.217467 Se\n0.080752 0.355723 0.782533 Se\n0.779121 0.146763 0.485469 O\n0.279121 0.853237 0.514531 O\n0.236395 0.882625 0.987990 O\n0.736395 0.117375 0.012010 O\n0.755820 0.750393 0.099034 O\n0.255820 0.249607 0.900966 O\n0.905243 0.843046 0.808390 O\n0.405243 0.156954 0.191610 O\n0.453200 0.088098 0.686076 O\n0.953200 0.911902 0.313924 O\n0.417165 0.768610 0.274363 O\n0.917165 0.231390 0.725637 O\n0.755543 0.525810 0.334544 O\n0.255543 0.474190 0.665456 O\n0.393020 0.525068 0.168685 O\n0.893020 0.474932 0.831315 O\n0.289616 0.244689 0.462265 O\n0.789616 0.755311 0.537735 O\n0.391644 0.699555 0.857213 O\n0.891644 0.300445 0.142787 O\n",
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"density": 7.014086909134827,
"density_atomic": 0.06166824514733568,
"volume": 518.9056364997364,
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"formula_full": "Hg6 Te4 Se2 O20",
"formula_reduced": "Hg3Te2SeO10",
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"energy": -155.94635312,
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{
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"created_at": "2022-09-04T14:45:13.799493Z",
"structure_string": "Li6 Cr3 Fe1 P6 O24\n1.0\n8.537111 0.000000 0.000000\n4.086939 7.540833 0.000000\n4.084535 2.430064 7.139472\nLi Cr Fe P O\n6 3 1 6 24\ndirect\n0.026471 0.003491 0.995282 Li\n0.750014 0.147979 0.351148 Li\n0.472624 0.504472 0.496051 Li\n0.249987 0.850142 0.654343 Li\n0.655413 0.249887 0.846314 Li\n0.849150 0.657651 0.248161 Li\n0.141512 0.145433 0.138730 Cr\n0.359174 0.361459 0.355316 Cr\n0.643830 0.645355 0.644898 Cr\n0.853150 0.851614 0.851761 Fe\n0.048806 0.750847 0.448182 P\n0.448929 0.049541 0.749554 P\n0.750122 0.452359 0.045606 P\n0.250747 0.541371 0.959757 P\n0.542967 0.963207 0.251229 P\n0.958064 0.250420 0.537543 P\n0.130415 0.289943 0.498231 O\n0.298513 0.513280 0.122276 O\n0.047829 0.922264 0.265769 O\n0.531399 0.122245 0.296574 O\n0.238987 0.592576 0.429766 O\n0.015280 0.808285 0.610695 O\n0.258444 0.072265 0.906779 O\n0.454118 0.231769 0.577860 O\n0.593021 0.432499 0.239708 O\n0.202228 0.379262 0.987616 O\n0.090248 0.736460 0.932614 O\n0.371024 0.002910 0.210589 O\n0.610683 0.012285 0.811207 O\n0.906370 0.257940 0.069395 O\n0.811226 0.610715 0.012976 O\n0.412867 0.564920 0.765045 O\n0.563350 0.769527 0.413236 O\n0.734457 0.932291 0.088726 O\n0.969551 0.204724 0.378621 O\n0.766731 0.414616 0.565074 O\n0.479361 0.887594 0.694114 O\n0.934030 0.090088 0.731537 O\n0.691807 0.483134 0.886762 O\n0.887101 0.692178 0.481953 O\n",
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"formula_full": "Li6 Cr3 Fe1 P6 O24",
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{
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"structure_string": "Zr1 Co2 Sn1\n1.0\n0.000000 3.150467 3.150467\n3.150467 0.000000 3.150467\n3.150467 3.150467 0.000000\nZr Co Sn\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Zr\n0.750000 0.750000 0.750000 Co\n0.250000 0.250000 0.250000 Co\n0.000000 0.000000 0.000000 Sn\n",
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"formula_full": "Zr1 Co2 Sn1",
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"energy": -28.35283786,
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{
"id": "mp-1101295",
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"structure_string": "Ti4 O6\n1.0\n3.001852 0.000000 0.000000\n0.000000 5.148131 0.000000\n0.000000 1.488035 7.211680\nTi O\n4 6\ndirect\n0.750000 0.841045 0.657810 Ti\n0.750000 0.731420 0.022509 Ti\n0.250000 0.268580 0.977491 Ti\n0.250000 0.158955 0.342190 Ti\n0.250000 0.940970 0.845868 O\n0.250000 0.786421 0.504198 O\n0.750000 0.485438 0.830869 O\n0.250000 0.514562 0.169131 O\n0.750000 0.213579 0.495802 O\n0.750000 0.059030 0.154132 O\n",
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"volume": 111.4487787093214,
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"formula_full": "Ti4 O6",
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"energy": -93.33990865,
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{
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