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{
"id": "mp-640715",
"created_at": "2022-09-04T14:39:20.196816Z",
"structure_string": "Rb24 Yb16 P24 O96\n1.0\n-8.729491 8.729491 8.729491\n8.729491 -8.729491 8.729491\n8.729491 8.729491 -8.729491\nYb Rb P O\n16 24 24 96\ndirect\n0.465166 0.250000 0.715166 Yb\n0.250000 0.211150 0.961150 Yb\n0.500000 0.000000 0.009282 Yb\n0.034834 0.750000 0.784834 Yb\n0.250000 0.715166 0.465166 Yb\n0.750000 0.288850 0.538850 Yb\n0.288850 0.538850 0.750000 Yb\n0.490718 0.490718 0.490718 Yb\n0.715166 0.465166 0.250000 Yb\n0.000000 0.009282 0.500000 Yb\n0.961150 0.250000 0.211150 Yb\n0.211150 0.961150 0.250000 Yb\n0.009282 0.500000 0.000000 Yb\n0.750000 0.784834 0.034834 Yb\n0.538850 0.750000 0.288850 Yb\n0.784834 0.034834 0.750000 Yb\n0.750000 0.993723 0.243723 Rb\n0.250000 0.506277 0.256277 Rb\n0.737756 0.750000 0.487756 Rb\n0.749103 0.500000 0.000000 Rb\n0.500392 0.500000 0.000000 Rb\n0.506277 0.256277 0.250000 Rb\n0.487756 0.737756 0.750000 Rb\n0.256277 0.250000 0.506277 Rb\n0.500000 0.000000 0.500392 Rb\n0.500000 0.000000 0.749103 Rb\n0.500000 0.000000 0.260002 Rb\n0.999608 0.999608 0.999608 Rb\n0.750000 0.487756 0.737756 Rb\n0.012244 0.762244 0.250000 Rb\n0.000000 0.749103 0.500000 Rb\n0.250000 0.012244 0.762244 Rb\n0.000000 0.260002 0.500000 Rb\n0.993723 0.243723 0.750000 Rb\n0.239998 0.239998 0.239998 Rb\n0.750897 0.750897 0.750897 Rb\n0.260002 0.500000 0.000000 Rb\n0.000000 0.500392 0.500000 Rb\n0.762244 0.250000 0.012244 Rb\n0.243723 0.750000 0.993723 Rb\n0.035214 0.492505 0.761110 P\n0.492505 0.761110 0.035214 P\n0.231395 0.274104 0.738890 P\n0.262473 0.776318 0.733748 P\n0.042709 0.268605 0.007495 P\n0.542570 0.528725 0.766252 P\n0.971275 0.513845 0.237527 P\n0.738890 0.231395 0.274104 P\n0.776318 0.733748 0.262473 P\n0.528725 0.766252 0.542570 P\n0.733748 0.262473 0.776318 P\n0.464786 0.225896 0.457291 P\n0.274104 0.738890 0.231395 P\n0.766252 0.542570 0.528725 P\n0.007495 0.042709 0.268605 P\n0.723682 0.986155 0.957430 P\n0.237527 0.971275 0.513845 P\n0.513845 0.237527 0.971275 P\n0.225896 0.457291 0.464786 P\n0.986155 0.957430 0.723682 P\n0.957430 0.723682 0.986155 P\n0.761110 0.035214 0.492505 P\n0.457291 0.464786 0.225896 P\n0.268605 0.007495 0.042709 P\n0.609821 0.958616 0.943280 O\n0.046236 0.603918 0.784196 O\n0.639628 0.116746 0.189689 O\n0.857217 0.491516 0.220641 O\n0.389554 0.764335 0.250911 O\n0.064636 0.810986 0.093361 O\n0.657392 0.927478 0.399894 O\n0.541384 0.151205 0.984664 O\n0.753650 0.282375 0.689014 O\n0.472416 0.572522 0.229913 O\n0.270087 0.842608 0.242502 O\n0.453764 0.237960 0.557682 O\n0.138643 0.249089 0.013423 O\n0.958616 0.943280 0.609821 O\n0.435364 0.528726 0.746350 O\n0.548885 0.441083 0.795307 O\n0.249089 0.013423 0.138643 O\n0.220641 0.857217 0.491516 O\n0.027584 0.257498 0.100106 O\n0.022882 0.072943 0.383254 O\n0.636577 0.279359 0.770876 O\n0.943280 0.609821 0.958616 O\n0.896082 0.942318 0.180278 O\n0.110446 0.361357 0.374781 O\n0.607802 0.354224 0.058917 O\n0.528726 0.746350 0.435364 O\n0.795307 0.548885 0.441083 O\n0.310311 0.427057 0.449939 O\n0.100106 0.027584 0.257498 O\n0.427057 0.449939 0.310311 O\n0.746350 0.435364 0.528726 O\n0.971274 0.406639 0.217624 O\n0.863423 0.634299 0.642783 O\n0.746422 0.892198 0.951115 O\n0.486577 0.735665 0.125219 O\n0.784196 0.046236 0.603918 O\n0.753578 0.704693 0.145776 O\n0.250911 0.389554 0.764335 O\n0.704693 0.145776 0.753578 O\n0.217624 0.971274 0.406639 O\n0.927478 0.399894 0.657392 O\n0.572522 0.229913 0.472416 O\n0.689014 0.753650 0.282376 O\n0.058917 0.607802 0.354224 O\n0.810986 0.093361 0.064636 O\n0.842608 0.242502 0.270087 O\n0.229913 0.472416 0.572522 O\n0.282375 0.689014 0.753650 O\n0.642783 0.863423 0.634299 O\n0.354224 0.058917 0.607802 O\n0.515336 0.666541 0.556720 O\n0.449939 0.310311 0.427057 O\n0.050061 0.477118 0.860372 O\n0.319722 0.262040 0.715804 O\n0.833459 0.348795 0.890179 O\n0.603918 0.784196 0.046236 O\n0.262040 0.715804 0.319722 O\n0.008484 0.865701 0.729124 O\n0.729124 0.008484 0.865701 O\n0.406639 0.217624 0.971274 O\n0.441083 0.795307 0.548885 O\n0.491516 0.220641 0.857217 O\n0.735665 0.125219 0.486577 O\n0.860372 0.050061 0.477118 O\n0.951115 0.746422 0.892198 O\n0.242502 0.270087 0.842608 O\n0.361357 0.374781 0.110446 O\n0.764335 0.250911 0.389554 O\n0.557682 0.453764 0.237960 O\n0.093361 0.064636 0.810986 O\n0.892198 0.951115 0.746422 O\n0.257498 0.100106 0.027584 O\n0.890179 0.833459 0.348795 O\n0.116746 0.189689 0.639628 O\n0.556720 0.515336 0.666541 O\n0.634299 0.642783 0.863423 O\n0.145776 0.753578 0.704693 O\n0.715804 0.319722 0.262040 O\n0.013423 0.138643 0.249089 O\n0.348795 0.890179 0.833459 O\n0.151205 0.984664 0.541384 O\n0.399894 0.657392 0.927478 O\n0.942318 0.180278 0.896082 O\n0.477118 0.860372 0.050061 O\n0.865701 0.729124 0.008484 O\n0.189689 0.639628 0.116746 O\n0.072943 0.383254 0.022882 O\n0.383254 0.022882 0.072943 O\n0.374781 0.110446 0.361357 O\n0.125219 0.486577 0.735665 O\n0.279359 0.770876 0.636577 O\n0.770876 0.636577 0.279359 O\n0.666541 0.556720 0.515336 O\n0.237960 0.557682 0.453764 O\n0.984664 0.541384 0.151205 O\n0.180278 0.896082 0.942318 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Yb",
"Rb",
"P",
"O"
],
"chemical_system": "O-P-Rb-Yb",
"density": 4.430273342314082,
"density_atomic": 0.060130280066876395,
"volume": 2660.8889867475978,
"volume_molar": 10.015155015579879,
"formula_full": "Rb24 Yb16 P24 O96",
"formula_reduced": "Rb3Yb2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -1105.02302883,
"energy_per_atom": -6.9063939301875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1039.07102883,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.2067249,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.511000Z",
"spacegroup": 199
},
{
"id": "mp-1195212",
"created_at": "2022-09-04T14:39:33.397809Z",
"structure_string": "Rb16 Si40 Ni8 O96\n1.0\n0.000000 0.000000 13.898192\n13.633839 0.000000 0.000000\n-0.000000 13.808607 0.000000\nRb Si Ni O\n16 40 8 96\ndirect\n0.369459 0.627803 0.135619 Rb\n0.630541 0.127803 0.364381 Rb\n0.130541 0.372197 0.635619 Rb\n0.869459 0.872197 0.864381 Rb\n0.630541 0.372197 0.864381 Rb\n0.369459 0.872197 0.635619 Rb\n0.869459 0.627803 0.364381 Rb\n0.130541 0.127803 0.135619 Rb\n0.106212 0.875463 0.372974 Rb\n0.893788 0.375463 0.127026 Rb\n0.393788 0.124537 0.872974 Rb\n0.606212 0.624537 0.627026 Rb\n0.893788 0.124537 0.627026 Rb\n0.106212 0.624537 0.872974 Rb\n0.606212 0.875463 0.127026 Rb\n0.393788 0.375463 0.372974 Rb\n0.901882 0.634806 0.665495 Si\n0.098118 0.134806 0.834505 Si\n0.598118 0.365194 0.165495 Si\n0.401882 0.865194 0.334505 Si\n0.098118 0.365194 0.334505 Si\n0.901882 0.865194 0.165495 Si\n0.401882 0.634806 0.834505 Si\n0.598118 0.134806 0.665495 Si\n0.859064 0.087278 0.118589 Si\n0.140936 0.587278 0.381411 Si\n0.640936 0.912722 0.618589 Si\n0.359064 0.412722 0.881411 Si\n0.140936 0.912722 0.881411 Si\n0.859064 0.412722 0.618589 Si\n0.359064 0.087278 0.381411 Si\n0.640936 0.587278 0.118589 Si\n0.395506 0.168444 0.584215 Si\n0.604494 0.668444 0.915785 Si\n0.104494 0.831556 0.084215 Si\n0.895506 0.331556 0.415785 Si\n0.604494 0.831556 0.415785 Si\n0.395506 0.331556 0.084215 Si\n0.895506 0.168444 0.915785 Si\n0.104494 0.668444 0.584215 Si\n0.683748 0.402887 0.368095 Si\n0.316252 0.902887 0.131905 Si\n0.816252 0.597113 0.868095 Si\n0.183748 0.097113 0.631905 Si\n0.316252 0.597113 0.631905 Si\n0.683748 0.097113 0.868095 Si\n0.183748 0.402887 0.131905 Si\n0.816252 0.902887 0.368095 Si\n0.140110 0.340299 0.921412 Si\n0.859890 0.840299 0.578588 Si\n0.359890 0.659701 0.421412 Si\n0.640110 0.159701 0.078588 Si\n0.859890 0.659701 0.078588 Si\n0.140110 0.159701 0.421412 Si\n0.640110 0.340299 0.578588 Si\n0.359890 0.840299 0.921412 Si\n0.576924 0.883799 0.841328 Ni\n0.423076 0.383799 0.658672 Ni\n0.923076 0.116201 0.341328 Ni\n0.076924 0.616201 0.158672 Ni\n0.423076 0.116201 0.158672 Ni\n0.576924 0.616201 0.341328 Ni\n0.076924 0.883799 0.658672 Ni\n0.923076 0.383799 0.841328 Ni\n0.352960 0.966809 0.369460 O\n0.647040 0.466809 0.130540 O\n0.147040 0.033191 0.869460 O\n0.852960 0.533191 0.630540 O\n0.647040 0.033191 0.630540 O\n0.352960 0.533191 0.869460 O\n0.852960 0.966809 0.130540 O\n0.147040 0.466809 0.369460 O\n0.085979 0.602045 0.486624 O\n0.914021 0.102045 0.013376 O\n0.414021 0.397955 0.986624 O\n0.585979 0.897955 0.513376 O\n0.914021 0.397955 0.513376 O\n0.085979 0.897955 0.986624 O\n0.585979 0.602045 0.013376 O\n0.414021 0.102045 0.486624 O\n0.019471 0.867604 0.161639 O\n0.980529 0.367604 0.338361 O\n0.480529 0.132396 0.661639 O\n0.519471 0.632396 0.838361 O\n0.980529 0.132396 0.838361 O\n0.019471 0.632396 0.661639 O\n0.519471 0.867604 0.338361 O\n0.480529 0.367604 0.161639 O\n0.895094 0.216760 0.438710 O\n0.104906 0.716760 0.061290 O\n0.604906 0.783240 0.938710 O\n0.395094 0.283240 0.561290 O\n0.104906 0.783240 0.561290 O\n0.895094 0.283240 0.938710 O\n0.395094 0.216760 0.061290 O\n0.604906 0.716760 0.438710 O\n0.128450 0.155317 0.722083 O\n0.871550 0.655317 0.777917 O\n0.371550 0.844683 0.222083 O\n0.628450 0.344683 0.277917 O\n0.871550 0.844683 0.277917 O\n0.128450 0.344683 0.222083 O\n0.628450 0.155317 0.777917 O\n0.371550 0.655317 0.722083 O\n0.752491 0.878633 0.606443 O\n0.247509 0.378633 0.893557 O\n0.747509 0.121367 0.106443 O\n0.252491 0.621367 0.393557 O\n0.247509 0.121367 0.393557 O\n0.752491 0.621367 0.106443 O\n0.252491 0.878633 0.893557 O\n0.747509 0.378633 0.606443 O\n0.821399 0.480411 0.866298 O\n0.178601 0.980411 0.633702 O\n0.678601 0.519589 0.366298 O\n0.321399 0.019589 0.133702 O\n0.178601 0.519589 0.133702 O\n0.821399 0.019589 0.366298 O\n0.321399 0.480411 0.633702 O\n0.678601 0.980411 0.866298 O\n0.627209 0.148957 0.960091 O\n0.372791 0.648957 0.539909 O\n0.872791 0.851043 0.460091 O\n0.127209 0.351043 0.039909 O\n0.372791 0.851043 0.039909 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O\n0.796509 0.367809 0.361188 O\n0.203491 0.867809 0.138812 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Rb",
"Si",
"Ni",
"O"
],
"chemical_system": "Ni-O-Rb-Si",
"density": 2.853560981172983,
"density_atomic": 0.061149603430894865,
"volume": 2616.533730767623,
"volume_molar": 9.848209018731605,
"formula_full": "Rb16 Si40 Ni8 O96",
"formula_reduced": "Rb2Si5NiO12",
"formula_anonymous": "AB2C5D12",
"energy": -1217.53376274,
"energy_per_atom": -7.609586017124999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1131.25376274,
"band_gap": 3.8397,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0000009,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.154000Z",
"spacegroup": 61
},
{
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{
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},
{
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Br\n0.512607 0.308020 0.515139 Br\n0.144186 0.952165 0.181261 Br\n0.546170 0.494798 0.399596 Br\n0.818018 0.286573 0.314880 Br\n",
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{
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"created_at": "2022-09-04T14:46:13.316011Z",
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{
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"structure_string": "Ca32 Ti12 Mn20 O96\n1.0\n10.865151 0.000000 -0.001553\n0.000000 15.229453 0.000000\n-0.001535 0.000000 10.708203\nCa Ti Mn O\n32 12 20 96\ndirect\n0.019421 0.125000 0.496228 Ca\n0.019435 0.125000 0.995943 Ca\n0.022571 0.625000 0.497430 Ca\n0.019420 0.625000 0.994784 Ca\n0.524285 0.125000 0.495572 Ca\n0.524311 0.125000 0.995243 Ca\n0.523554 0.625000 0.495704 Ca\n0.523986 0.625000 0.995146 Ca\n0.480454 0.374706 0.004256 Ca\n0.479380 0.376113 0.505613 Ca\n0.480454 0.875294 0.004256 Ca\n0.479380 0.873887 0.505613 Ca\n0.976026 0.375777 0.002798 Ca\n0.976251 0.375817 0.505128 Ca\n0.976026 0.874223 0.002798 Ca\n0.976251 0.874183 0.505128 Ca\n0.230340 0.375304 0.246906 Ca\n0.229217 0.376531 0.744642 Ca\n0.230340 0.874696 0.246906 Ca\n0.229217 0.873469 0.744643 Ca\n0.725912 0.374830 0.245844 Ca\n0.726417 0.375170 0.744987 Ca\n0.725912 0.875170 0.245844 Ca\n0.726417 0.874830 0.744988 Ca\n0.274215 0.125000 0.253982 Ca\n0.274395 0.125000 0.753788 Ca\n0.274161 0.625000 0.255544 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{
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{
"id": "mp-1217808",
"created_at": "2022-09-04T14:40:57.090572Z",
"structure_string": "V30 Cu34 O95\n1.0\n-6.479402 11.222653 -0.000000\n-6.479402 -11.222653 0.000000\n0.000000 7.481769 12.104188\nV Cu O\n30 34 95\ndirect\n0.084043 0.799003 0.803451 V\n0.684014 0.198761 0.003246 V\n0.285469 0.597134 0.200983 V\n0.884175 0.998923 0.403344 V\n0.480867 0.404688 0.609324 V\n0.314498 0.519133 0.609324 V\n0.911508 0.915957 0.803451 V\n0.511501 0.315986 0.003246 V\n0.110682 0.714531 0.200983 V\n0.711405 0.115825 0.403344 V\n0.001077 0.288595 0.403344 V\n0.595312 0.685502 0.609324 V\n0.200997 0.088492 0.803451 V\n0.801239 0.488499 0.003246 V\n0.402866 0.889318 0.200983 V\n0.915825 0.201077 0.196656 V\n0.514531 0.602866 0.399017 V\n0.115986 0.001239 0.596754 V\n0.715957 0.400997 0.796549 V\n0.319133 0.795312 0.990676 V\n0.689318 0.485469 0.399017 V\n0.288499 0.884014 0.596754 V\n0.888492 0.284043 0.796549 V\n0.485502 0.680867 0.990676 V\n0.088595 0.084175 0.196656 V\n0.998761 0.711501 0.596754 V\n0.599003 0.111508 0.796549 V\n0.204688 0.514498 0.990676 V\n0.798923 0.911405 0.196656 V\n0.397134 0.310682 0.399017 V\n0.999878 0.000122 0.000367 Cu\n0.599501 0.400499 0.201497 Cu\n0.200499 0.799501 0.398503 Cu\n0.800122 0.199878 0.599633 Cu\n0.502583 0.179394 0.656872 Cu\n0.104160 0.579019 0.857011 Cu\n0.701401 0.977812 0.057254 Cu\n0.303435 0.379150 0.257753 Cu\n0.901894 0.778135 0.457297 Cu\n0.219157 0.298599 0.057254 Cu\n0.817962 0.696565 0.257753 Cu\n0.418944 0.098106 0.457297 Cu\n0.019939 0.497417 0.656872 Cu\n0.617848 0.895840 0.857011 Cu\n0.420981 0.382152 0.857011 Cu\n0.022188 0.780843 0.057254 Cu\n0.620850 0.182038 0.257753 Cu\n0.221865 0.581056 0.457297 Cu\n0.820606 0.980061 0.656872 Cu\n0.898106 0.421865 0.142703 Cu\n0.496565 0.820850 0.342247 Cu\n0.098599 0.222188 0.542746 Cu\n0.695840 0.620981 0.742989 Cu\n0.297417 0.020606 0.943128 Cu\n0.182152 0.304160 0.742989 Cu\n0.780061 0.702583 0.943128 Cu\n0.381056 0.101894 0.142703 Cu\n0.982038 0.503435 0.342247 Cu\n0.580843 0.901401 0.542746 Cu\n0.979394 0.219939 0.943128 Cu\n0.578135 0.618944 0.142703 Cu\n0.179150 0.017962 0.342247 Cu\n0.777812 0.419157 0.542746 Cu\n0.379019 0.817848 0.742989 Cu\n0.900000 0.100000 0.300000 O\n0.500281 0.499719 0.499157 O\n0.100023 0.899977 0.699932 O\n0.699977 0.300023 0.900068 O\n0.299719 0.700281 0.100843 O\n0.821229 0.269648 0.483148 O\n0.423238 0.670676 0.678079 O\n0.021364 0.069504 0.882893 O\n0.621110 0.469469 0.083755 O\n0.220394 0.868922 0.284937 O\n0.569359 0.576762 0.678079 O\n0.165247 0.978636 0.882893 O\n0.764605 0.378890 0.083755 O\n0.363591 0.779606 0.284937 O\n0.965270 0.178771 0.483148 O\n0.930496 0.834753 0.882893 O\n0.530531 0.235395 0.083755 O\n0.131078 0.636409 0.284937 O\n0.730352 0.034730 0.483148 O\n0.329324 0.430641 0.678079 O\n0.178890 0.730530 0.516245 O\n0.778636 0.130496 0.717107 O\n0.376762 0.529324 0.921921 O\n0.978771 0.930352 0.116852 O\n0.579606 0.331078 0.315063 O\n0.436409 0.420394 0.315063 O\n0.035395 0.821110 0.516245 O\n0.634753 0.221364 0.717107 O\n0.230641 0.623238 0.921921 O\n0.834730 0.021229 0.116852 O\n0.069648 0.165270 0.116852 O\n0.668922 0.563591 0.315063 O\n0.269469 0.964605 0.516245 O\n0.869504 0.365247 0.717107 O\n0.470676 0.769359 0.921921 O\n0.987528 0.338921 0.303346 O\n0.589096 0.737969 0.501677 O\n0.187503 0.138914 0.703268 O\n0.787473 0.538805 0.903426 O\n0.385512 0.937454 0.103952 O\n0.647196 0.410904 0.501677 O\n0.248143 0.812497 0.703268 O\n0.847906 0.212527 0.903426 O\n0.447990 0.614488 0.103952 O\n0.048047 0.012472 0.303346 O\n0.861086 0.751857 0.703268 O\n0.461195 0.152094 0.903426 O\n0.062546 0.552010 0.103952 O\n0.661079 0.951953 0.303346 O\n0.262031 0.352804 0.501677 O\n0.012527 0.661195 0.696574 O\n0.612497 0.061086 0.896732 O\n0.210904 0.462031 0.098323 O\n0.812472 0.861079 0.296654 O\n0.414488 0.262546 0.496048 O\n0.352010 0.585512 0.496048 O\n0.952094 0.987473 0.696574 O\n0.551857 0.387503 0.896732 O\n0.152804 0.789096 0.098323 O\n0.751953 0.187528 0.296654 O\n0.138921 0.248047 0.296654 O\n0.737454 0.647990 0.496048 O\n0.338805 0.047906 0.696574 O\n0.938914 0.448143 0.896732 O\n0.537969 0.847196 0.098323 O\n0.271020 0.530738 0.289763 O\n0.871127 0.931362 0.490117 O\n0.470518 0.331897 0.690751 O\n0.070600 0.730990 0.890034 O\n0.671157 0.130923 0.089670 O\n0.170629 0.529482 0.690751 O\n0.770356 0.929400 0.890034 O\n0.370097 0.328843 0.089670 O\n0.969955 0.728980 0.289763 O\n0.570118 0.128873 0.490117 O\n0.068638 0.429882 0.490117 O\n0.668103 0.829371 0.690751 O\n0.269010 0.229644 0.890034 O\n0.869077 0.629903 0.089670 O\n0.469262 0.030045 0.289763 O\n0.729400 0.469010 0.709966 O\n0.329482 0.868103 0.909249 O\n0.928873 0.268638 0.109883 O\n0.528980 0.669262 0.310237 O\n0.128843 0.069077 0.510330 O\n0.830045 0.471020 0.310237 O\n0.429903 0.871157 0.510330 O\n0.029644 0.270600 0.709966 O\n0.629371 0.670518 0.909249 O\n0.229882 0.071127 0.109883 O\n0.930923 0.570097 0.510330 O\n0.530990 0.970356 0.709966 O\n0.131897 0.370629 0.909249 O\n0.731362 0.770118 0.109883 O\n0.330738 0.169955 0.310237 O\n",
"nsites": 159,
"nelements": 3,
"elements": [
"V",
"Cu",
"O"
],
"chemical_system": "Cu-O-V",
"density": 4.913451358607312,
"density_atomic": 0.09032355193256164,
"volume": 1760.3382129913837,
"volume_molar": 6.667298430088663,
"formula_full": "V30 Cu34 O95",
"formula_reduced": "V30Cu34O95",
"formula_anonymous": "A30B34C95",
"energy": -1163.9301325400002,
"energy_per_atom": -7.3203152989937115,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1047.66513254,
"band_gap": 0.0376000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.998805,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.529000Z",
"spacegroup": 148
}
]
}