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{
"id": "mp-1097718",
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"structure_string": "Na4 Mo4 O10\n1.0\n7.550323 4.001944 0.000000\n-7.550323 4.001944 0.000000\n0.000000 3.917783 4.059979\nNa Mo O\n4 4 10\ndirect\n0.138346 0.435240 0.465833 Na\n0.846253 0.569486 0.546122 Na\n0.569486 0.846253 0.546122 Na\n0.435240 0.138346 0.465833 Na\n0.990777 0.494652 0.013475 Mo\n0.494652 0.990777 0.013475 Mo\n0.152335 0.152335 0.004149 Mo\n0.855012 0.855012 0.900544 Mo\n0.248268 0.740115 0.008976 O\n0.767953 0.216509 0.512706 O\n0.216509 0.767953 0.512706 O\n0.740115 0.248268 0.008976 O\n0.166137 0.391180 0.924076 O\n0.801023 0.584657 0.123985 O\n0.584657 0.801023 0.123985 O\n0.391180 0.166137 0.924076 O\n0.197232 0.197232 0.595861 O\n0.907792 0.907792 0.495046 O\n",
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{
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"structure_string": "Ni4 H32 Cl8 O16\n1.0\n9.404583 0.000000 0.000000\n0.000000 5.995655 0.000000\n0.000000 4.135562 10.758935\nNi H Cl O\n4 32 8 16\ndirect\n0.916860 0.749381 0.767301 Ni\n0.083140 0.749381 0.267301 Ni\n0.578239 0.248612 0.235324 Ni\n0.421761 0.248612 0.735324 Ni\n0.685979 0.805909 0.883014 H\n0.314021 0.805909 0.383014 H\n0.819430 0.205960 0.118400 H\n0.180570 0.205960 0.618400 H\n0.936676 0.173354 0.793946 H\n0.063324 0.173354 0.293946 H\n0.560095 0.827346 0.205862 H\n0.439905 0.827346 0.705862 H\n0.762904 0.462392 0.689558 H\n0.237096 0.462392 0.189558 H\n0.735857 0.537296 0.315283 H\n0.264143 0.537296 0.815283 H\n0.825993 0.127034 0.565294 H\n0.174007 0.127034 0.065294 H\n0.672811 0.873213 0.434982 H\n0.327189 0.873213 0.934982 H\n0.902879 0.512704 0.612167 H\n0.097121 0.512704 0.112167 H\n0.591595 0.489915 0.386351 H\n0.408405 0.489915 0.886351 H\n0.949195 0.967653 0.926480 H\n0.050805 0.967653 0.426480 H\n0.550969 0.032312 0.072047 H\n0.449031 0.032312 0.572047 H\n0.686805 0.005633 0.644138 H\n0.313195 0.005633 0.144138 H\n0.812896 0.992222 0.356783 H\n0.187104 0.992222 0.856783 H\n0.728991 0.531130 0.947026 H\n0.271009 0.531130 0.447026 H\n0.822529 0.469627 0.125959 H\n0.177471 0.469627 0.625959 H\n0.061867 0.475950 0.931819 Cl\n0.938133 0.475950 0.431819 Cl\n0.435786 0.522172 0.069626 Cl\n0.564214 0.522172 0.569626 Cl\n0.110694 0.850659 0.620763 Cl\n0.889306 0.850659 0.120763 Cl\n0.389513 0.133564 0.381768 Cl\n0.610487 0.133564 0.881768 Cl\n0.979612 0.013837 0.838226 O\n0.020388 0.013837 0.338226 O\n0.521987 0.989786 0.160646 O\n0.478013 0.989786 0.660646 O\n0.732983 0.669162 0.868651 O\n0.267017 0.669162 0.368651 O\n0.760314 0.343095 0.117827 O\n0.239686 0.343095 0.617827 O\n0.789401 0.986685 0.632945 O\n0.210599 0.986685 0.132945 O\n0.710316 0.012814 0.367298 O\n0.289684 0.012814 0.867298 O\n0.867396 0.473023 0.698565 O\n0.132604 0.473023 0.198565 O\n0.632288 0.525559 0.301952 O\n0.367712 0.525559 0.801952 O\n",
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{
"id": "mp-27301",
"created_at": "2022-09-04T14:40:31.789851Z",
"structure_string": "Rb6 Au6 Cl16\n1.0\n3.855405 6.163958 0.000000\n-3.855405 6.163958 0.000000\n0.000000 2.546898 18.587281\nRb Au Cl\n6 6 16\ndirect\n0.984233 0.015767 0.750000 Rb\n0.015767 0.984233 0.250000 Rb\n0.313051 0.322046 0.583780 Rb\n0.677954 0.686949 0.916220 Rb\n0.686949 0.677954 0.416220 Rb\n0.322046 0.313051 0.083780 Rb\n0.000000 0.000000 0.000000 Au\n0.000000 0.000000 0.500000 Au\n0.382267 0.388464 0.808831 Au\n0.611536 0.617733 0.691169 Au\n0.617733 0.611536 0.191169 Au\n0.388464 0.382267 0.308831 Au\n0.097703 0.497684 0.246575 Cl\n0.502316 0.902297 0.253425 Cl\n0.902297 0.502316 0.753425 Cl\n0.497684 0.097703 0.746575 Cl\n0.671668 0.245886 0.375922 Cl\n0.754114 0.328332 0.124078 Cl\n0.328332 0.754114 0.624078 Cl\n0.245886 0.671668 0.875922 Cl\n0.841108 0.284579 0.570748 Cl\n0.715421 0.158892 0.929252 Cl\n0.158892 0.715421 0.429252 Cl\n0.284579 0.841108 0.070748 Cl\n0.148371 0.205428 0.936234 Cl\n0.794572 0.851629 0.563766 Cl\n0.851629 0.794572 0.063766 Cl\n0.205428 0.148371 0.436234 Cl\n",
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{
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"created_at": "2022-09-04T14:40:17.659826Z",
"structure_string": "As4 Rh4 S4\n1.0\n5.851662 0.000000 0.000000\n0.000000 5.851662 0.000000\n0.000000 0.000000 5.851662\nAs Rh S\n4 4 4\ndirect\n0.116219 0.883781 0.383781 As\n0.883781 0.383781 0.116219 As\n0.383781 0.116219 0.883781 As\n0.616219 0.616219 0.616219 As\n0.496907 0.503093 0.003093 Rh\n0.503093 0.003093 0.496907 Rh\n0.003093 0.496907 0.503093 Rh\n0.996907 0.996907 0.996907 Rh\n0.886769 0.113231 0.613231 S\n0.113231 0.613231 0.886769 S\n0.613231 0.886769 0.113231 S\n0.386769 0.386769 0.386769 S\n",
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{
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"created_at": "2022-09-04T14:40:28.093834Z",
"structure_string": "Cd2 Cu4 Ge2 S8\n1.0\n6.343104 0.000000 0.000000\n0.000000 6.604929 0.000000\n0.000000 0.000000 7.762740\nCd Cu Ge S\n2 4 2 8\ndirect\n0.506962 0.843067 0.500000 Cd\n0.006962 0.156933 0.000000 Cd\n0.005648 0.671609 0.748876 Cu\n0.505648 0.328391 0.248876 Cu\n0.505648 0.328391 0.751124 Cu\n0.005648 0.671609 0.251124 Cu\n0.009168 0.177422 0.500000 Ge\n0.509168 0.822578 0.000000 Ge\n0.102007 0.844062 0.500000 S\n0.602007 0.155938 0.000000 S\n0.650878 0.205067 0.500000 S\n0.150878 0.794933 0.000000 S\n0.642345 0.654259 0.769043 S\n0.642345 0.654259 0.230957 S\n0.142345 0.345741 0.269043 S\n0.142345 0.345741 0.730957 S\n",
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{
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"structure_string": "Nb2 Fe2 O8\n1.0\n-4.732602 -0.000001 0.000014\n0.000015 -0.000001 -5.045943\n-0.000001 -5.717672 -0.000001\nNb Fe O\n2 2 8\ndirect\n0.500001 0.750001 0.313500 Nb\n0.000000 0.750001 0.813505 Nb\n0.499998 0.249995 0.666755 Fe\n0.999997 0.250001 0.166748 Fe\n0.724445 0.428577 0.391943 O\n0.275556 0.071424 0.391942 O\n0.224460 0.071426 0.891930 O\n0.775541 0.428575 0.891932 O\n0.772318 0.918794 0.117936 O\n0.227683 0.581207 0.117935 O\n0.272326 0.581194 0.617937 O\n0.727675 0.918807 0.617938 O\n",
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{
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{
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"structure_string": "Ba4 Na1 Cu1 C2 O10\n1.0\n-2.955060 2.955060 7.834022\n2.955060 -2.955060 7.834022\n2.955060 2.955060 -7.834022\nBa Na Cu C O\n4 1 1 2 10\ndirect\n0.116944 0.616944 0.500000 Ba\n0.383056 0.883056 0.500000 Ba\n0.883056 0.383056 0.500000 Ba\n0.616944 0.116944 0.500000 Ba\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.000000 Cu\n0.233525 0.233525 0.000000 C\n0.766475 0.766475 0.000000 C\n0.590592 0.590592 0.727921 O\n0.137330 0.409408 0.000000 O\n0.850370 0.850370 0.000000 O\n0.149630 0.149630 0.000000 O\n0.409408 0.137330 0.000000 O\n0.862670 0.862670 0.272079 O\n0.720553 0.720553 0.446680 O\n0.279447 0.726126 0.000000 O\n0.726126 0.279447 0.000000 O\n0.273874 0.273874 0.553320 O\n",
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"formula_full": "Ba4 Na1 Cu1 C2 O10",
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{
"id": "mp-1076444",
"created_at": "2022-09-04T14:40:33.952208Z",
"structure_string": "Sr16 Ca16 Mn8 Fe24 O80\n1.0\n0.018247 -0.008336 11.060610\n11.326380 -0.000759 0.018752\n-5.673370 15.511794 -5.551312\nSr Ca Mn Fe O\n16 16 8 24 80\ndirect\n0.307394 0.559993 0.610041 Sr\n0.806418 0.060307 0.608754 Sr\n0.809272 0.559657 0.609963 Sr\n0.193227 0.432766 0.385636 Sr\n0.199618 0.441501 0.893433 Sr\n0.693495 0.433310 0.385558 Sr\n0.695709 0.934419 0.386174 Sr\n0.701331 0.937904 0.894867 Sr\n0.059243 0.297847 0.609291 Sr\n0.058271 0.800554 0.609124 Sr\n0.559024 0.300168 0.610663 Sr\n0.556837 0.796099 0.607874 Sr\n0.442942 0.198805 0.385092 Sr\n0.449067 0.201908 0.890937 Sr\n0.944746 0.201589 0.385939 Sr\n0.948365 0.203131 0.892513 Sr\n0.302713 0.066281 0.107647 Ca\n0.304228 0.060101 0.603534 Ca\n0.300607 0.568646 0.106991 Ca\n0.801867 0.068714 0.106996 Ca\n0.802439 0.567604 0.107713 Ca\n0.197932 0.930981 0.391065 Ca\n0.203191 0.938797 0.898880 Ca\n0.702840 0.439271 0.897472 Ca\n0.053077 0.287858 0.107428 Ca\n0.053826 0.789554 0.107109 Ca\n0.550093 0.288515 0.105585 Ca\n0.552828 0.789596 0.104292 Ca\n0.443030 0.709811 0.392008 Ca\n0.450472 0.708353 0.897182 Ca\n0.944799 0.710056 0.390817 Ca\n0.951872 0.708850 0.898605 Ca\n0.118175 0.094423 0.753443 Mn\n0.114348 0.603878 0.753800 Mn\n0.613054 0.598585 0.755358 Mn\n0.366638 0.405237 0.753510 Mn\n0.352463 0.896660 0.246766 Mn\n0.359851 0.898427 0.752098 Mn\n0.862009 0.410303 0.756002 Mn\n0.865246 0.900911 0.752010 Mn\n0.007961 0.001306 0.004608 Fe\n0.004724 0.998865 0.497892 Fe\n0.006580 0.502646 0.005096 Fe\n0.001352 0.499871 0.496817 Fe\n0.506870 0.001584 0.004125 Fe\n0.502071 0.000510 0.498377 Fe\n0.507060 0.502305 0.004150 Fe\n0.500905 0.498064 0.496229 Fe\n0.256903 0.252758 0.005016 Fe\n0.252744 0.247644 0.498228 Fe\n0.255844 0.753212 0.002801 Fe\n0.251750 0.748619 0.496976 Fe\n0.758541 0.255897 0.007463 Fe\n0.752567 0.249703 0.498334 Fe\n0.757704 0.750647 0.003785 Fe\n0.751147 0.746764 0.495283 Fe\n0.103648 0.080065 0.245811 Fe\n0.102939 0.594108 0.246881 Fe\n0.604428 0.084084 0.243532 Fe\n0.606900 0.091370 0.750123 Fe\n0.601145 0.590022 0.245406 Fe\n0.351725 0.413134 0.245589 Fe\n0.852160 0.412931 0.245921 Fe\n0.856115 0.902310 0.244024 Fe\n0.125209 0.116165 0.487951 O\n0.128703 0.121296 0.994303 O\n0.118087 0.622262 0.484671 O\n0.123321 0.625405 0.991860 O\n0.623105 0.121750 0.489847 O\n0.627537 0.125825 0.994525 O\n0.618760 0.621652 0.486494 O\n0.625599 0.621992 0.990798 O\n0.138904 0.383839 0.020619 O\n0.130362 0.376045 0.504975 O\n0.136597 0.881310 0.013932 O\n0.133017 0.877316 0.502326 O\n0.639247 0.384382 0.018031 O\n0.630013 0.376787 0.503727 O\n0.637012 0.879725 0.016869 O\n0.626929 0.873420 0.501027 O\n0.370303 0.115833 0.490732 O\n0.374511 0.117684 0.992974 O\n0.373118 0.620834 0.486888 O\n0.378959 0.624360 0.994482 O\n0.874802 0.118970 0.491438 O\n0.877691 0.122107 0.995389 O\n0.872610 0.619930 0.487191 O\n0.875191 0.618294 0.990505 O\n0.388399 0.387740 0.019379 O\n0.379481 0.378126 0.504151 O\n0.387654 0.885608 0.016004 O\n0.381199 0.882743 0.508563 O\n0.886777 0.387944 0.018560 O\n0.879783 0.378438 0.503724 O\n0.889630 0.884098 0.017715 O\n0.881711 0.876382 0.502323 O\n0.095439 0.103500 0.142266 O\n0.084625 0.080309 0.634889 O\n0.089158 0.609061 0.140578 O\n0.070969 0.586369 0.634654 O\n0.592467 0.107312 0.139934 O\n0.586311 0.094133 0.638705 O\n0.588281 0.610367 0.140802 O\n0.573614 0.582670 0.636660 O\n0.435625 0.403255 0.355403 O\n0.445912 0.411215 0.869337 O\n0.434449 0.909954 0.362384 O\n0.447525 0.907430 0.867801 O\n0.936097 0.403638 0.355614 O\n0.945321 0.410451 0.869091 O\n0.941702 0.898512 0.355795 O\n0.945458 0.906434 0.867991 O\n0.343588 0.285015 0.142698 O\n0.326517 0.294887 0.635708 O\n0.325836 0.787313 0.135331 O\n0.318449 0.795166 0.634507 O\n0.844033 0.286610 0.142112 O\n0.826098 0.307085 0.637796 O\n0.841315 0.779455 0.138304 O\n0.822268 0.799552 0.633593 O\n0.187563 0.199058 0.356033 O\n0.194000 0.209315 0.869201 O\n0.198403 0.709426 0.356755 O\n0.201662 0.712995 0.868678 O\n0.688319 0.197605 0.355915 O\n0.690383 0.215496 0.860493 O\n0.695361 0.700865 0.356175 O\n0.700750 0.707380 0.868538 O\n0.431308 0.047839 0.239594 O\n0.431666 0.058992 0.743207 O\n0.424597 0.572019 0.247644 O\n0.440597 0.576193 0.759857 O\n0.924792 0.056086 0.238810 O\n0.941741 0.057207 0.751114 O\n0.927095 0.570441 0.248296 O\n0.941311 0.574584 0.761348 O\n0.173555 0.434474 0.239641 O\n0.192422 0.443841 0.751954 O\n0.171221 0.922546 0.247753 O\n0.190633 0.930875 0.760924 O\n0.672529 0.431190 0.238089 O\n0.688541 0.438413 0.760111 O\n0.678571 0.927499 0.238687 O\n0.683361 0.937913 0.752622 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.361773022270889,
"density_atomic": 0.07412403081331341,
"volume": 1942.6898189424444,
"volume_molar": 8.124410793534942,
"formula_full": "Sr16 Ca16 Mn8 Fe24 O80",
"formula_reduced": "Sr2Ca2MnFe3O10",
"formula_anonymous": "AB2C2D3E10",
"energy": -1078.94278885,
"energy_per_atom": -7.492658255902778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -956.49478885,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 151.7143713,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.590000Z",
"spacegroup": 1
},
{
"id": "mp-1208441",
"created_at": "2022-09-04T14:40:53.600658Z",
"structure_string": "Ta8 Cr2\n1.0\n-4.618798 -4.618798 0.000000\n-4.618798 0.000000 -4.618798\n0.000000 -4.618798 -4.618798\nTa Cr\n8 2\ndirect\n0.606636 0.606636 0.606636 Ta\n0.180093 0.606636 0.606636 Ta\n0.606636 0.180093 0.606636 Ta\n0.569907 0.143364 0.143364 Ta\n0.143364 0.143364 0.143364 Ta\n0.606636 0.606636 0.180093 Ta\n0.143364 0.569907 0.143364 Ta\n0.143364 0.143364 0.569907 Ta\n0.000000 0.000000 0.000000 Cr\n0.750000 0.750000 0.750000 Cr\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Ta",
"Cr"
],
"chemical_system": "Cr-Ta",
"density": 13.073896275048847,
"density_atomic": 0.05074381289894277,
"volume": 197.06836023369357,
"volume_molar": 11.86773404669689,
"formula_full": "Ta8 Cr2",
"formula_reduced": "Ta4Cr",
"formula_anonymous": "AB4",
"energy": -100.37216048000002,
"energy_per_atom": -10.037216048000001,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -100.37216048000002,
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"updated_at": "2021-11-28T01:34:56.590000Z",
"spacegroup": 227
},
{
"id": "mp-540728",
"created_at": "2022-09-04T14:40:23.730815Z",
"structure_string": "K4 Zn12 O14\n1.0\n11.036695 0.000000 0.000000\n0.000000 11.036695 0.000000\n0.000000 0.000000 3.371451\nK Zn O\n4 12 14\ndirect\n0.359653 0.359653 0.500000 K\n0.859653 0.140347 0.000000 K\n0.140347 0.859653 0.000000 K\n0.640347 0.640347 0.500000 K\n0.087450 0.348347 0.000000 Zn\n0.848347 0.412550 0.500000 Zn\n0.151653 0.587450 0.500000 Zn\n0.912550 0.651653 0.000000 Zn\n0.587450 0.151653 0.500000 Zn\n0.412550 0.848347 0.500000 Zn\n0.651653 0.912550 0.000000 Zn\n0.348347 0.087450 0.000000 Zn\n0.121186 0.121186 0.500000 Zn\n0.621186 0.378814 0.000000 Zn\n0.378814 0.621186 0.000000 Zn\n0.878814 0.878814 0.500000 Zn\n0.996179 0.312562 0.500000 O\n0.812562 0.503821 0.000000 O\n0.187438 0.496179 0.000000 O\n0.003821 0.687438 0.500000 O\n0.496179 0.187438 0.000000 O\n0.503821 0.812562 0.000000 O\n0.687438 0.003821 0.500000 O\n0.312562 0.996179 0.500000 O\n0.191815 0.191815 0.000000 O\n0.691815 0.308185 0.500000 O\n0.308185 0.691815 0.500000 O\n0.808185 0.808185 0.000000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 30,
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"elements": [
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"Zn",
"O"
],
"chemical_system": "K-O-Zn",
"density": 4.711825807364052,
"density_atomic": 0.07305102612412825,
"volume": 410.6718494141892,
"volume_molar": 8.243745611139238,
"formula_full": "K4 Zn12 O14",
"formula_reduced": "K2Zn6O7",
"formula_anonymous": "A2B6C7",
"energy": -140.79305694,
"energy_per_atom": -4.693101898,
"energy_above_hull": null,
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"energy_uncorrected": -131.17505694,
"band_gap": 1.9257,
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"total_magnetization": 0.0057536,
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"updated_at": "2021-11-28T01:34:56.589000Z",
"spacegroup": 136
},
{
"id": "mp-757164",
"created_at": "2022-09-04T14:40:07.902282Z",
"structure_string": "Li3 Mn2 Co2 O8\n1.0\n2.913698 0.000000 0.000000\n-0.061737 4.990789 0.000000\n-0.229847 -0.200758 10.056687\nLi Mn Co O\n3 2 2 8\ndirect\n0.509702 0.830782 0.229618 Li\n0.244833 0.918825 0.731731 Li\n0.019785 0.330351 0.226544 Li\n0.515015 0.491147 0.992953 Mn\n0.240955 0.258619 0.502403 Mn\n0.739473 0.756162 0.494921 Co\n0.005068 0.995586 0.005587 Co\n0.985506 0.666704 0.112241 O\n0.753297 0.078975 0.604039 O\n0.722170 0.421577 0.393015 O\n0.491583 0.841788 0.904339 O\n0.517382 0.157481 0.112924 O\n0.245664 0.602056 0.594060 O\n0.229249 0.925002 0.396364 O\n0.031679 0.307823 0.899761 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.275780363141229,
"density_atomic": 0.10257052547777488,
"volume": 146.2408419000468,
"volume_molar": 5.871219565219919,
"formula_full": "Li3 Mn2 Co2 O8",
"formula_reduced": "Li3Mn2(CoO4)2",
"formula_anonymous": "A2B2C3D8",
"energy": -103.94141544,
"energy_per_atom": -6.929427696,
"energy_above_hull": null,
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"energy_uncorrected": -91.83341544,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:56.589000Z",
"spacegroup": 1
}
]
}