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{
"id": "mp-757292",
"created_at": "2022-09-04T14:40:04.606871Z",
"structure_string": "Li12 Si24 Ni4 O60\n1.0\n7.046634 -8.420852 0.000000\n7.046634 8.420852 0.000000\n0.000000 0.000000 10.009275\nLi Si Ni O\n12 24 4 60\ndirect\n0.234511 0.234511 0.000000 Li\n0.018137 0.481863 0.250000 Li\n0.481863 0.018137 0.750000 Li\n0.265489 0.265489 0.500000 Li\n0.433625 0.566375 0.714994 Li\n0.933625 0.066375 0.785006 Li\n0.566375 0.433625 0.285006 Li\n0.066375 0.933625 0.214994 Li\n0.734511 0.734511 0.500000 Li\n0.981863 0.518137 0.750000 Li\n0.518137 0.981863 0.250000 Li\n0.765489 0.765489 0.000000 Li\n0.186572 0.044216 0.802435 Si\n0.044216 0.186572 0.197565 Si\n0.455784 0.313428 0.697565 Si\n0.313428 0.455784 0.302435 Si\n0.261173 0.518667 0.007288 Si\n0.761173 0.018667 0.492712 Si\n0.018667 0.761173 0.507288 Si\n0.518667 0.261173 0.992712 Si\n0.076167 0.702970 0.044969 Si\n0.576167 0.202970 0.455031 Si\n0.702970 0.076167 0.955031 Si\n0.202970 0.576167 0.544969 Si\n0.297030 0.923833 0.044969 Si\n0.797030 0.423833 0.455031 Si\n0.923833 0.297030 0.955031 Si\n0.423833 0.797030 0.544969 Si\n0.481333 0.738827 0.007288 Si\n0.981333 0.238827 0.492712 Si\n0.738827 0.481333 0.992712 Si\n0.238827 0.981333 0.507288 Si\n0.686572 0.544216 0.697565 Si\n0.544216 0.686572 0.302435 Si\n0.955784 0.813428 0.802435 Si\n0.813428 0.955784 0.197565 Si\n0.342664 0.157336 0.250000 Ni\n0.157336 0.342664 0.750000 Ni\n0.657336 0.842664 0.750000 Ni\n0.842664 0.657336 0.250000 Ni\n0.017159 0.280917 0.079342 O\n0.280917 0.017159 0.920658 O\n0.262063 0.030938 0.663119 O\n0.030938 0.262063 0.336881 O\n0.170845 0.138688 0.168094 O\n0.138688 0.170845 0.831906 O\n0.100636 0.259492 0.588601 O\n0.259492 0.100636 0.411399 O\n0.010418 0.643311 0.176830 O\n0.510418 0.143311 0.323170 O\n0.643311 0.010418 0.823170 O\n0.143311 0.510418 0.676830 O\n0.399364 0.240508 0.088601 O\n0.240508 0.399364 0.911399 O\n0.329155 0.361312 0.668094 O\n0.361312 0.329155 0.331906 O\n0.237937 0.469062 0.163119 O\n0.469062 0.237937 0.836881 O\n0.482841 0.219083 0.579342 O\n0.219083 0.482841 0.420658 O\n0.115031 0.667091 0.481841 O\n0.615031 0.167091 0.018159 O\n0.667091 0.115031 0.518159 O\n0.167091 0.615031 0.981841 O\n0.403583 0.596417 0.988097 O\n0.657175 0.342825 0.420115 O\n0.438056 0.561944 0.300513 O\n0.061944 0.938056 0.800513 O\n0.842825 0.157175 0.920115 O\n0.903583 0.096417 0.511903 O\n0.938056 0.061944 0.199487 O\n0.596417 0.403583 0.011903 O\n0.561944 0.438056 0.699487 O\n0.157175 0.842825 0.079885 O\n0.096417 0.903583 0.488097 O\n0.342825 0.657175 0.579885 O\n0.332909 0.884969 0.481841 O\n0.884969 0.332909 0.518159 O\n0.832909 0.384969 0.018159 O\n0.384969 0.832909 0.981841 O\n0.780917 0.517159 0.579342 O\n0.517159 0.780917 0.420658 O\n0.762063 0.530938 0.836881 O\n0.530938 0.762063 0.163119 O\n0.670845 0.638688 0.331906 O\n0.638688 0.670845 0.668094 O\n0.759492 0.600636 0.088601 O\n0.600636 0.759492 0.911399 O\n0.856689 0.489582 0.323170 O\n0.989582 0.356689 0.823170 O\n0.356689 0.989582 0.176830 O\n0.489582 0.856689 0.676830 O\n0.899364 0.740508 0.411399 O\n0.740508 0.899364 0.588601 O\n0.861312 0.829155 0.168094 O\n0.829155 0.861312 0.831906 O\n0.737937 0.969062 0.336881 O\n0.969062 0.737937 0.663119 O\n0.982841 0.719083 0.920658 O\n0.719083 0.982841 0.079342 O\n",
"nsites": 100,
"nelements": 4,
"elements": [
"Li",
"Si",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Si",
"density": 2.7288313686823233,
"density_atomic": 0.0841840147368196,
"volume": 1187.8739724236857,
"volume_molar": 7.153544267075794,
"formula_full": "Li12 Si24 Ni4 O60",
"formula_reduced": "Li3Si6NiO15",
"formula_anonymous": "AB3C6D15",
"energy": -756.11287202,
"energy_per_atom": -7.5611287202,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -704.72887202,
"band_gap": 2.1011,
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"updated_at": "2021-11-28T01:34:46.191000Z",
"spacegroup": 64
},
{
"id": "mp-1206316",
"created_at": "2022-09-04T14:40:06.028045Z",
"structure_string": "Nd2 Sb3 Au1\n1.0\n9.810151 0.000000 0.000000\n0.000000 9.810151 0.000000\n0.000000 0.000000 41.152353\nNd Sb Au\n2 3 1\ndirect\n0.500000 0.500000 0.242928 Nd\n0.500000 0.500000 0.757072 Nd\n0.500000 0.500000 0.690963 Sb\n0.500000 0.500000 0.309037 Sb\n0.500000 0.500000 0.000000 Sb\n0.500000 0.500000 0.500000 Au\n",
"nsites": 6,
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"elements": [
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"Sb",
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],
"chemical_system": "Au-Nd-Sb",
"density": 0.356693404711464,
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"volume": 3960.463878265659,
"volume_molar": 397.5078491635217,
"formula_full": "Nd2 Sb3 Au1",
"formula_reduced": "Nd2Sb3Au",
"formula_anonymous": "AB2C3",
"energy": -12.08233821,
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"updated_at": "2021-11-28T01:34:47.382000Z",
"spacegroup": 123
},
{
"id": "mp-1227178",
"created_at": "2022-09-04T14:40:04.564597Z",
"structure_string": "Ca4 Zr1 Ti3 Si4 O20\n1.0\n5.530448 0.000000 0.000000\n-1.507276 5.358962 0.000000\n-0.500445 -0.705182 13.202978\nCa Zr Ti Si O\n4 1 3 4 20\ndirect\n0.953143 0.289450 0.132171 Ca\n0.453988 0.796473 0.623982 Ca\n0.546012 0.203527 0.376018 Ca\n0.046857 0.710550 0.867829 Ca\n0.500000 0.500000 0.000000 Zr\n0.000000 0.000000 0.500000 Ti\n0.749977 0.748296 0.253718 Ti\n0.250023 0.251704 0.746282 Ti\n0.194656 0.556071 0.377073 Si\n0.702780 0.060827 0.870463 Si\n0.297220 0.939173 0.129537 Si\n0.805344 0.443929 0.622927 Si\n0.418159 0.548708 0.298546 O\n0.917602 0.041430 0.789664 O\n0.284512 0.154510 0.049601 O\n0.796014 0.669169 0.546652 O\n0.082398 0.958570 0.210336 O\n0.581841 0.451292 0.701454 O\n0.203986 0.330831 0.453348 O\n0.715488 0.845490 0.950399 O\n0.804134 0.945101 0.377175 O\n0.291385 0.447234 0.866446 O\n0.708615 0.552766 0.133554 O\n0.195866 0.054899 0.622825 O\n0.230841 0.668676 0.063688 O\n0.745988 0.171764 0.557554 O\n0.921243 0.496259 0.312248 O\n0.425335 0.002068 0.807965 O\n0.254012 0.828236 0.442446 O\n0.769159 0.331324 0.936312 O\n0.574665 0.997932 0.192035 O\n0.078757 0.503741 0.687752 O\n",
"nsites": 32,
"nelements": 5,
"elements": [
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"Zr",
"Ti",
"Si",
"O"
],
"chemical_system": "Ca-O-Si-Ti-Zr",
"density": 3.511453243008924,
"density_atomic": 0.08177811353005157,
"volume": 391.30274126757325,
"volume_molar": 7.364000586522459,
"formula_full": "Ca4 Zr1 Ti3 Si4 O20",
"formula_reduced": "Ca4ZrTi3(SiO5)4",
"formula_anonymous": "AB3C4D4E20",
"energy": -272.7354121,
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"energy_uncorrected": -258.9954121,
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"updated_at": "2021-11-28T01:34:45.565000Z",
"spacegroup": 2
},
{
"id": "mp-541728",
"created_at": "2022-09-04T14:40:04.567723Z",
"structure_string": "Si8 Ag24 O28\n1.0\n9.851293 0.000000 0.000000\n0.000000 5.441731 0.000000\n0.000000 0.188834 16.240461\nSi Ag O\n8 24 28\ndirect\n0.452889 0.252199 0.937303 Si\n0.952889 0.747801 0.062697 Si\n0.738516 0.722367 0.196529 Si\n0.238516 0.277633 0.803471 Si\n0.437363 0.248019 0.460531 Si\n0.937363 0.751981 0.539469 Si\n0.746052 0.753181 0.692988 Si\n0.246052 0.246819 0.307012 Si\n0.706109 0.286326 0.813819 Ag\n0.206109 0.713674 0.186181 Ag\n0.697207 0.280805 0.332865 Ag\n0.197207 0.719195 0.667135 Ag\n0.963431 0.261438 0.708591 Ag\n0.463431 0.738562 0.291409 Ag\n0.983178 0.267846 0.197513 Ag\n0.483178 0.732154 0.802487 Ag\n0.188526 0.281275 0.076393 Ag\n0.688526 0.718725 0.923607 Ag\n0.256664 0.712520 0.979608 Ag\n0.756664 0.287480 0.020392 Ag\n0.720529 0.282908 0.546283 Ag\n0.220529 0.717092 0.453717 Ag\n0.502325 0.271927 0.672070 Ag\n0.002325 0.728073 0.327930 Ag\n0.483785 0.328928 0.175597 Ag\n0.983785 0.671072 0.824403 Ag\n0.667451 0.711265 0.427770 Ag\n0.167451 0.288735 0.572230 Ag\n0.485772 0.722353 0.571862 Ag\n0.985772 0.277647 0.428138 Ag\n0.499200 0.838052 0.080166 Ag\n0.999200 0.161948 0.919834 Ag\n0.392083 0.150778 0.025547 O\n0.892083 0.849222 0.974453 O\n0.453719 0.555388 0.931387 O\n0.953719 0.444612 0.068613 O\n0.609277 0.145028 0.926126 O\n0.109277 0.854972 0.073874 O\n0.858541 0.863606 0.139234 O\n0.358541 0.136394 0.860766 O\n0.647963 0.927109 0.244831 O\n0.147963 0.072891 0.755169 O\n0.819888 0.534716 0.259827 O\n0.319888 0.465284 0.740173 O\n0.644096 0.565857 0.129551 O\n0.144096 0.434143 0.870449 O\n0.380545 0.153392 0.550325 O\n0.880545 0.846608 0.449675 O\n0.589543 0.132922 0.442958 O\n0.089543 0.867078 0.557042 O\n0.442845 0.553005 0.451703 O\n0.942845 0.446995 0.548297 O\n0.332634 0.141604 0.388296 O\n0.832634 0.858396 0.611704 O\n0.810060 0.867903 0.777217 O\n0.310060 0.132097 0.222783 O\n0.587581 0.852671 0.682742 O\n0.087581 0.147329 0.317258 O\n0.753026 0.446909 0.690596 O\n0.253026 0.553091 0.309404 O\n",
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],
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"volume": 870.6200382207721,
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"formula_full": "Si8 Ag24 O28",
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"updated_at": "2021-11-28T01:34:48.753000Z",
"spacegroup": 4
},
{
"id": "mp-22270",
"created_at": "2022-09-04T14:40:04.569559Z",
"structure_string": "Co4 P4\n1.0\n3.269058 0.000000 0.000000\n0.000000 5.072209 0.000000\n0.000000 0.000000 5.555129\nCo P\n4 4\ndirect\n0.250000 0.501246 0.696445 Co\n0.750000 0.498754 0.303555 Co\n0.250000 0.001246 0.803555 Co\n0.750000 0.998754 0.196445 Co\n0.250000 0.691020 0.081759 P\n0.750000 0.308980 0.918241 P\n0.250000 0.191020 0.418241 P\n0.750000 0.808980 0.581759 P\n",
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"updated_at": "2021-11-28T01:34:45.706000Z",
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},
{
"id": "mp-1367959",
"created_at": "2022-09-04T14:40:04.581196Z",
"structure_string": "V4 Zn4 P8 O28\n1.0\n6.582142 -0.038843 0.711513\n0.867011 5.892306 2.717024\n0.027591 -5.914269 10.691054\nV Zn P O\n4 4 8 28\ndirect\n0.669966 0.992660 0.884750 V\n0.330034 0.507341 0.615248 V\n0.669600 0.492880 0.384896 V\n0.330404 0.007118 0.115102 V\n0.828441 0.379311 0.060659 Zn\n0.828270 0.879377 0.560582 Zn\n0.171557 0.120688 0.439341 Zn\n0.171729 0.620623 0.939418 Zn\n0.158762 0.603296 0.382201 P\n0.158983 0.103221 0.882229 P\n0.841241 0.896703 0.117797 P\n0.841016 0.396777 0.617771 P\n0.618149 0.986160 0.343345 P\n0.618297 0.486064 0.843358 P\n0.381853 0.513842 0.156654 P\n0.381702 0.013936 0.656642 P\n0.753254 0.845078 0.237545 O\n0.753250 0.344957 0.737515 O\n0.246748 0.654923 0.262454 O\n0.246747 0.155042 0.762485 O\n0.008898 0.449986 0.374690 O\n0.009214 0.949770 0.874791 O\n0.991104 0.050011 0.125311 O\n0.990782 0.550231 0.625210 O\n0.606797 0.463592 0.188675 O\n0.606696 0.963578 0.688601 O\n0.393205 0.036412 0.311325 O\n0.393301 0.536421 0.811399 O\n0.363629 0.670521 0.067835 O\n0.363302 0.170653 0.567869 O\n0.636370 0.829482 0.432166 O\n0.636696 0.329348 0.932131 O\n0.938681 0.676254 0.063621 O\n0.938477 0.176448 0.563504 O\n0.061321 0.823743 0.436380 O\n0.061519 0.323549 0.936496 O\n0.653732 0.995284 0.063476 O\n0.653324 0.495307 0.563583 O\n0.346272 0.504719 0.436522 O\n0.346677 0.004692 0.936417 O\n0.281695 0.329364 0.133353 O\n0.281339 0.829567 0.633400 O\n0.718307 0.170636 0.366646 O\n0.718658 0.670432 0.866601 O\n",
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{
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