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{
"id": "mp-1213615",
"created_at": "2022-09-04T14:45:23.954347Z",
"structure_string": "Dy4 In20 Ni11\n1.0\n2.139306 11.127395 0.000000\n-2.139306 11.127395 0.000000\n0.000000 9.275699 13.575737\nDy In Ni\n4 20 11\ndirect\n0.229111 0.229111 0.173736 Dy\n0.770889 0.770889 0.826264 Dy\n0.880783 0.880783 0.330686 Dy\n0.119217 0.119217 0.669314 Dy\n0.611812 0.611812 0.308524 In\n0.388188 0.388188 0.691476 In\n0.797938 0.797938 0.002470 In\n0.202062 0.202062 0.997530 In\n0.884322 0.884322 0.551711 In\n0.115678 0.115678 0.448289 In\n0.458955 0.458955 0.377364 In\n0.541045 0.541045 0.622636 In\n0.936705 0.936705 0.790205 In\n0.063295 0.063295 0.209795 In\n0.702854 0.702854 0.497867 In\n0.297146 0.297146 0.502132 In\n0.371738 0.371738 0.195508 In\n0.628262 0.628262 0.804492 In\n0.989502 0.989502 0.094923 In\n0.010498 0.010498 0.905077 In\n0.601494 0.601494 0.008982 In\n0.398506 0.398506 0.991018 In\n0.752824 0.752824 0.291089 In\n0.247176 0.247176 0.708911 In\n0.863296 0.863296 0.102682 Ni\n0.136704 0.136704 0.897318 Ni\n0.745573 0.745573 0.617722 Ni\n0.254427 0.254427 0.382278 Ni\n0.492918 0.492918 0.195234 Ni\n0.507082 0.507082 0.804766 Ni\n0.652691 0.652691 0.121480 Ni\n0.347309 0.347309 0.878520 Ni\n0.500000 0.500000 0.500000 Ni\n0.977410 0.977410 0.600012 Ni\n0.022590 0.022590 0.399988 Ni\n",
"nsites": 35,
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"elements": [
"Dy",
"In",
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],
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"density": 9.228350401575764,
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"spacegroup": 12
},
{
"id": "mp-531980",
"created_at": "2022-09-04T14:42:03.727966Z",
"structure_string": "Tl8 Ag36 Te22\n1.0\n-6.697144 6.697144 9.490705\n6.697144 -6.697144 9.490705\n6.697144 6.697144 -9.490705\nTl Ag Te\n8 36 22\ndirect\n0.999168 0.999168 0.000000 Tl\n0.764371 0.764371 0.000000 Tl\n0.235255 0.765748 0.000000 Tl\n0.235255 0.235255 0.469506 Tl\n0.765748 0.765748 0.530494 Tl\n0.440299 0.440299 0.000000 Tl\n0.765748 0.235255 0.000000 Tl\n0.227342 0.227342 0.000000 Tl\n0.743021 0.478714 0.485083 Ag\n0.743021 0.257937 0.264307 Ag\n0.521970 0.256591 0.265379 Ag\n0.742680 0.477580 0.734900 Ag\n0.993631 0.478714 0.735693 Ag\n0.993631 0.257937 0.514917 Ag\n0.521410 0.257512 0.515187 Ag\n0.991213 0.256591 0.734621 Ag\n0.742325 0.257512 0.736102 Ag\n0.742680 0.007781 0.265100 Ag\n0.521410 0.006223 0.263898 Ag\n0.477580 0.742680 0.734900 Ag\n0.257512 0.742325 0.736102 Ag\n0.742325 0.006223 0.484813 Ag\n0.257512 0.521410 0.515187 Ag\n0.007781 0.742680 0.265100 Ag\n0.257937 0.743021 0.264307 Ag\n0.478714 0.743021 0.485083 Ag\n0.006223 0.742325 0.484813 Ag\n0.006223 0.521410 0.263898 Ag\n0.256591 0.521970 0.265379 Ag\n0.386649 0.000030 0.386619 Ag\n0.997714 0.997714 0.382151 Ag\n0.257937 0.993631 0.514917 Ag\n0.613412 0.000030 0.613381 Ag\n0.998701 0.998701 0.613209 Ag\n0.256591 0.991213 0.734621 Ag\n0.478714 0.993631 0.735693 Ag\n0.997714 0.615562 0.000000 Ag\n0.615562 0.997714 0.000000 Ag\n0.385493 0.998701 0.000000 Ag\n0.998701 0.385493 0.000000 Ag\n0.615562 0.615562 0.617849 Ag\n0.000030 0.613412 0.613381 Ag\n0.385493 0.385493 0.386791 Ag\n0.000030 0.386649 0.386619 Ag\n0.890999 0.672663 0.781664 Te\n0.890999 0.109335 0.218336 Te\n0.326439 0.108251 0.218188 Te\n0.749525 0.249525 0.500000 Te\n0.500166 0.815704 0.000000 Te\n0.890064 0.108251 0.781812 Te\n0.500506 0.815144 0.314638 Te\n0.815704 0.815704 0.315538 Te\n0.500166 0.500166 0.684462 Te\n0.185868 0.500506 0.685362 Te\n0.815704 0.500166 0.000000 Te\n0.183225 0.499073 0.000000 Te\n0.500506 0.185868 0.685362 Te\n0.183225 0.183225 0.684152 Te\n0.499073 0.499073 0.315848 Te\n0.815144 0.500506 0.314638 Te\n0.109335 0.890999 0.218336 Te\n0.499073 0.183225 0.000000 Te\n0.672663 0.890999 0.781664 Te\n0.108251 0.890064 0.781812 Te\n0.249525 0.749525 0.500000 Te\n0.108251 0.326439 0.218188 Te\n",
"nsites": 66,
"nelements": 3,
"elements": [
"Tl",
"Ag",
"Te"
],
"chemical_system": "Ag-Te-Tl",
"density": 8.119378912803642,
"density_atomic": 0.03876200163958572,
"volume": 1702.6984471461724,
"volume_molar": 15.53619654628435,
"formula_full": "Tl8 Ag36 Te22",
"formula_reduced": "Tl4Ag18Te11",
"formula_anonymous": "A4B11C18",
"energy": -208.02716304,
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"updated_at": "2021-11-28T01:35:39.197000Z",
"spacegroup": 107
},
{
"id": "mp-1227912",
"created_at": "2022-09-04T14:47:07.917479Z",
"structure_string": "Ca22 Cd36 Au8\n1.0\n-5.214735 5.214735 15.416909\n5.214735 -5.214735 15.416909\n5.214735 5.214735 -15.416909\nCa Cd Au\n22 36 8\ndirect\n0.523350 0.523350 0.000000 Ca\n0.273350 0.773350 0.500000 Ca\n0.982203 0.482203 0.500000 Ca\n0.232203 0.232203 0.000000 Ca\n0.625216 0.125216 0.500000 Ca\n0.875216 0.875216 0.000000 Ca\n0.692668 0.485325 0.792656 Ca\n0.235325 0.942668 0.292656 Ca\n0.650012 0.942668 0.707344 Ca\n0.692668 0.900012 0.207344 Ca\n0.807456 0.513653 0.706197 Ca\n0.263653 0.057456 0.206197 Ca\n0.851259 0.057456 0.793803 Ca\n0.807456 0.101259 0.293803 Ca\n0.410649 0.192499 0.781850 Ca\n0.942499 0.660649 0.281850 Ca\n0.378799 0.660649 0.718150 Ca\n0.410649 0.628799 0.218150 Ca\n0.085052 0.792649 0.707597 Ca\n0.542649 0.335052 0.207597 Ca\n0.127455 0.335052 0.792403 Ca\n0.085052 0.377455 0.292403 Ca\n0.740042 0.374182 0.930659 Cd\n0.443523 0.374182 0.634139 Cd\n0.124182 0.990042 0.430659 Cd\n0.559383 0.990042 0.865861 Cd\n0.740042 0.809383 0.365861 Cd\n0.443523 0.809383 0.069341 Cd\n0.124182 0.693523 0.134139 Cd\n0.559383 0.693523 0.569341 Cd\n0.762077 0.628262 0.573993 Cd\n0.054269 0.628262 0.866185 Cd\n0.378262 0.012077 0.073993 Cd\n0.938084 0.012077 0.633815 Cd\n0.762077 0.188084 0.133815 Cd\n0.054269 0.188084 0.426007 Cd\n0.378262 0.304269 0.366185 Cd\n0.938084 0.304269 0.926007 Cd\n0.024765 0.499142 0.022864 Cd\n0.476278 0.499142 0.474377 Cd\n0.249142 0.274765 0.522864 Cd\n0.751901 0.274765 0.025623 Cd\n0.024765 0.001901 0.525623 Cd\n0.476278 0.001901 0.977136 Cd\n0.249142 0.726278 0.974377 Cd\n0.751901 0.726278 0.477136 Cd\n0.870934 0.231421 0.639512 Cd\n0.591909 0.231421 0.360488 Cd\n0.981421 0.120934 0.139512 Cd\n0.981421 0.841909 0.860488 Cd\n0.627896 0.768314 0.859582 Cd\n0.908732 0.768314 0.140418 Cd\n0.518314 0.877896 0.359582 Cd\n0.518314 0.158732 0.640418 Cd\n0.193278 0.895976 0.702698 Cd\n0.645976 0.443278 0.202698 Cd\n0.240579 0.443278 0.797302 Cd\n0.193278 0.490579 0.297302 Cd\n0.624318 0.624318 0.000000 Au\n0.374318 0.874318 0.500000 Au\n0.876861 0.376861 0.500000 Au\n0.126861 0.126861 0.000000 Au\n0.306733 0.102785 0.796053 Au\n0.852785 0.556733 0.296053 Au\n0.260680 0.556733 0.703947 Au\n0.306733 0.510680 0.203947 Au\n",
"nsites": 66,
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"elements": [
"Ca",
"Cd",
"Au"
],
"chemical_system": "Au-Ca-Cd",
"density": 6.440568030494615,
"density_atomic": 0.03935701462610501,
"volume": 1676.9564619421878,
"volume_molar": 15.301314942738541,
"formula_full": "Ca22 Cd36 Au8",
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"updated_at": "2021-11-28T01:37:58.175000Z",
"spacegroup": 109
},
{
"id": "mp-1203532",
"created_at": "2022-09-04T14:47:16.163130Z",
"structure_string": "K8 Ag36 Te22\n1.0\n0.000000 9.509491 9.509491\n9.509491 0.000000 9.509491\n9.509491 9.509491 0.000000\nK Ag Te\n8 36 22\ndirect\n0.000000 0.000000 0.000000 K\n0.767328 0.767328 0.232672 K\n0.232672 0.767328 0.232672 K\n0.767328 0.232672 0.232672 K\n0.232672 0.232672 0.767328 K\n0.767328 0.232672 0.767328 K\n0.232672 0.767328 0.767328 K\n0.500000 0.500000 0.500000 K\n0.000000 0.613999 0.386001 Ag\n0.000000 0.000000 0.386001 Ag\n0.613999 0.000000 0.386001 Ag\n0.000000 0.386001 0.613999 Ag\n0.613999 0.386001 0.000000 Ag\n0.000000 0.386001 0.000000 Ag\n0.386001 0.000000 0.000000 Ag\n0.386001 0.613999 0.000000 Ag\n0.386001 0.000000 0.613999 Ag\n0.613999 0.000000 0.000000 Ag\n0.000000 0.000000 0.613999 Ag\n0.000000 0.613999 0.000000 Ag\n0.741912 0.741912 0.522452 Ag\n0.993724 0.741912 0.522452 Ag\n0.741912 0.993724 0.522452 Ag\n0.993724 0.522452 0.741912 Ag\n0.741912 0.522452 0.741912 Ag\n0.741912 0.522452 0.993724 Ag\n0.522452 0.993724 0.741912 Ag\n0.522452 0.741912 0.993724 Ag\n0.522452 0.741912 0.741912 Ag\n0.741912 0.741912 0.993724 Ag\n0.741912 0.993724 0.741912 Ag\n0.993724 0.741912 0.741912 Ag\n0.258088 0.258088 0.477548 Ag\n0.006276 0.258088 0.477548 Ag\n0.258088 0.006276 0.477548 Ag\n0.006276 0.477548 0.258088 Ag\n0.258088 0.477548 0.258088 Ag\n0.258088 0.477548 0.006276 Ag\n0.477548 0.006276 0.258088 Ag\n0.477548 0.258088 0.006276 Ag\n0.477548 0.258088 0.258088 Ag\n0.258088 0.258088 0.006276 Ag\n0.258088 0.006276 0.258088 Ag\n0.006276 0.258088 0.258088 Ag\n0.890341 0.890341 0.328978 Te\n0.890341 0.328978 0.890341 Te\n0.328978 0.890341 0.890341 Te\n0.890341 0.890341 0.890341 Te\n0.109659 0.109659 0.671022 Te\n0.109659 0.671022 0.109659 Te\n0.671022 0.109659 0.109659 Te\n0.109659 0.109659 0.109659 Te\n0.815519 0.500000 0.500000 Te\n0.184481 0.815519 0.500000 Te\n0.500000 0.184481 0.500000 Te\n0.184481 0.500000 0.500000 Te\n0.500000 0.815519 0.500000 Te\n0.815519 0.184481 0.500000 Te\n0.500000 0.500000 0.815519 Te\n0.815519 0.500000 0.184481 Te\n0.184481 0.500000 0.815519 Te\n0.500000 0.500000 0.184481 Te\n0.500000 0.184481 0.815519 Te\n0.500000 0.815519 0.184481 Te\n0.750000 0.750000 0.750000 Te\n0.250000 0.250000 0.250000 Te\n",
"nsites": 66,
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],
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"density": 6.7615520508079205,
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"volume": 1719.8945127174984,
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"formula_full": "K8 Ag36 Te22",
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"updated_at": "2021-11-28T01:38:02.625000Z",
"spacegroup": 225
},
{
"id": "mp-775539",
"created_at": "2022-09-04T14:40:12.208857Z",
"structure_string": "K11 Mn4 O16\n1.0\n-3.992169 3.992169 8.817833\n3.992169 -3.992169 8.817833\n3.992169 3.992169 -8.817833\nK Mn O\n11 4 16\ndirect\n0.570917 0.570917 0.351745 K\n0.750000 0.250000 0.500000 K\n0.500000 0.000000 0.500000 K\n0.789249 0.789249 0.000000 K\n0.000000 0.000000 0.000000 K\n0.210751 0.210751 0.000000 K\n0.780828 0.429083 0.000000 K\n0.219172 0.219172 0.648255 K\n0.429083 0.780828 0.000000 K\n0.250000 0.750000 0.500000 K\n0.000000 0.500000 0.500000 K\n0.886369 0.886369 0.525689 Mn\n0.360680 0.360680 0.474311 Mn\n0.113631 0.639320 0.000000 Mn\n0.639320 0.113631 0.000000 Mn\n0.713541 0.713541 0.316564 O\n0.511180 0.511180 0.597685 O\n0.085953 0.839310 0.697388 O\n0.914047 0.611435 0.753357 O\n0.603023 0.286459 0.000000 O\n0.913494 0.913494 0.402315 O\n0.488820 0.086506 0.000000 O\n0.611435 0.914047 0.753357 O\n0.839310 0.085953 0.697388 O\n0.388565 0.141922 0.302612 O\n0.160690 0.858078 0.246643 O\n0.086506 0.488820 0.000000 O\n0.396977 0.396977 0.683436 O\n0.286459 0.603023 0.000000 O\n0.858078 0.160690 0.246643 O\n0.141922 0.388565 0.302612 O\n",
"nsites": 31,
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],
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"volume": 562.1337965918149,
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"formula_full": "K11 Mn4 O16",
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"energy": -183.41570701,
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{
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"structure_string": "Li11 V12 Co4 O32\n1.0\n5.890807 5.890355 0.000000\n-5.890807 5.890355 0.000000\n0.000000 0.028674 8.417077\nLi V Co O\n11 12 4 32\ndirect\n0.874111 0.125889 0.500000 Li\n0.241332 0.502136 0.372846 Li\n0.881830 0.874537 0.255787 Li\n0.628610 0.129603 0.255410 Li\n0.873223 0.621346 0.007347 Li\n0.131761 0.868239 0.000000 Li\n0.618149 0.381851 0.000000 Li\n0.378654 0.126777 0.992653 Li\n0.870397 0.371390 0.744590 Li\n0.125463 0.118170 0.744213 Li\n0.497864 0.758668 0.627154 Li\n0.374396 0.121264 0.506380 V\n0.622452 0.377548 0.500000 V\n0.878736 0.625604 0.493620 V\n0.129859 0.134155 0.258463 V\n0.374785 0.862477 0.261277 V\n0.626368 0.622849 0.259570 V\n0.871463 0.128537 0.000000 V\n0.129328 0.383309 0.004040 V\n0.616691 0.870672 0.995960 V\n0.377151 0.373632 0.740430 V\n0.137523 0.625215 0.738723 V\n0.865845 0.870141 0.741537 V\n0.127287 0.872713 0.500000 Co\n0.879923 0.376410 0.254539 Co\n0.375826 0.624174 0.000000 Co\n0.623590 0.120077 0.745461 Co\n0.895527 0.862161 0.496635 O\n0.116661 0.640380 0.509241 O\n0.380370 0.361573 0.504090 O\n0.616071 0.138636 0.510691 O\n0.861364 0.383929 0.489309 O\n0.638427 0.619630 0.495910 O\n0.359620 0.883339 0.490759 O\n0.137839 0.104473 0.503365 O\n0.873734 0.614189 0.268334 O\n0.648461 0.384525 0.253812 O\n0.375079 0.106758 0.270168 O\n0.137070 0.892435 0.265666 O\n0.378354 0.644333 0.243976 O\n0.615877 0.869294 0.237109 O\n0.886635 0.139265 0.247616 O\n0.115380 0.370310 0.235351 O\n0.627448 0.638746 0.018140 O\n0.389232 0.882616 0.019255 O\n0.116601 0.141109 0.003989 O\n0.884722 0.368863 0.017984 O\n0.631137 0.115278 0.982016 O\n0.858891 0.883399 0.996011 O\n0.117384 0.610768 0.980745 O\n0.361254 0.372552 0.981860 O\n0.629690 0.884620 0.764649 O\n0.860735 0.113365 0.752384 O\n0.130706 0.384123 0.762891 O\n0.355667 0.621646 0.756024 O\n0.107565 0.862930 0.734334 O\n0.893242 0.624921 0.729832 O\n0.615475 0.351539 0.746188 O\n0.385811 0.126266 0.731666 O\n",
"nsites": 59,
"nelements": 4,
"elements": [
"Li",
"V",
"Co",
"O"
],
"chemical_system": "Co-Li-O-V",
"density": 4.080403935353875,
"density_atomic": 0.10100536723105857,
"volume": 584.1273747862563,
"volume_molar": 5.962198767342559,
"formula_full": "Li11 V12 Co4 O32",
"formula_reduced": "Li11V12(CoO8)4",
"formula_anonymous": "A4B11C12D32",
"energy": -450.15087697,
"energy_per_atom": -7.629675880847458,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -401.21487697,
"band_gap": 0.6860999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.9830983,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.122000Z",
"spacegroup": 5
},
{
"id": "mp-760216",
"created_at": "2022-09-04T14:40:11.775519Z",
"structure_string": "Li11 Ti4 Mn12 O32\n1.0\n5.955818 5.900611 0.000000\n-5.955818 5.900611 0.000000\n0.000000 0.008975 8.745868\nLi Ti Mn O\n11 4 12 32\ndirect\n0.996985 0.749900 0.625057 Li\n0.376809 0.623191 0.000000 Li\n0.627037 0.627983 0.251027 Li\n0.372017 0.372963 0.748973 Li\n0.625740 0.374260 0.500000 Li\n0.127114 0.377155 0.002043 Li\n0.881662 0.378478 0.251775 Li\n0.621522 0.118338 0.748225 Li\n0.877054 0.122946 0.000000 Li\n0.250100 0.003015 0.374943 Li\n0.622845 0.872886 0.997957 Li\n0.371856 0.628144 0.500000 Ti\n0.873542 0.367165 0.749191 Ti\n0.632835 0.126458 0.250809 Ti\n0.130892 0.869108 0.000000 Ti\n0.629095 0.628130 0.745255 Mn\n0.873440 0.626106 0.996323 Mn\n0.124316 0.626127 0.251868 Mn\n0.622301 0.377699 0.000000 Mn\n0.371870 0.370905 0.254745 Mn\n0.126390 0.375768 0.505408 Mn\n0.373894 0.126560 0.003677 Mn\n0.124842 0.121007 0.753447 Mn\n0.880714 0.119286 0.500000 Mn\n0.373873 0.875684 0.748132 Mn\n0.624232 0.873610 0.494592 Mn\n0.878993 0.875158 0.246553 Mn\n0.396347 0.623295 0.730710 O\n0.608194 0.644013 0.492055 O\n0.877046 0.618361 0.213582 O\n0.120725 0.639882 0.009579 O\n0.861722 0.616559 0.772136 O\n0.630624 0.609128 0.001286 O\n0.376705 0.603653 0.269290 O\n0.137924 0.612684 0.489502 O\n0.641082 0.390582 0.737504 O\n0.859134 0.383285 0.983832 O\n0.136115 0.398660 0.246401 O\n0.355987 0.391806 0.507945 O\n0.609418 0.358918 0.262496 O\n0.390872 0.369376 0.998714 O\n0.108559 0.352163 0.760454 O\n0.889920 0.357309 0.516461 O\n0.616715 0.140866 0.016168 O\n0.383441 0.138278 0.227864 O\n0.111405 0.136265 0.522973 O\n0.861720 0.147606 0.758668 O\n0.132749 0.109044 0.986299 O\n0.381639 0.122954 0.786418 O\n0.642691 0.110080 0.483539 O\n0.852394 0.138280 0.241332 O\n0.360118 0.879275 0.990421 O\n0.139595 0.889047 0.766147 O\n0.863735 0.888595 0.477027 O\n0.647837 0.891441 0.239546 O\n0.387316 0.862076 0.510498 O\n0.601340 0.863885 0.753599 O\n0.890956 0.867251 0.013701 O\n0.110953 0.860405 0.233853 O\n",
"nsites": 59,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O-Ti",
"density": 3.887367309231284,
"density_atomic": 0.09597998884992205,
"volume": 614.7114696195124,
"volume_molar": 6.274371181076554,
"formula_full": "Li11 Ti4 Mn12 O32",
"formula_reduced": "Li11Ti4Mn12O32",
"formula_anonymous": "A4B11C12D32",
"energy": -461.65594259,
"energy_per_atom": -7.824676993050847,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -419.65594259,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 46.9853392,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.408000Z",
"spacegroup": 5
}
]
}