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{
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{
"id": "mp-766948",
"created_at": "2022-09-04T14:39:19.374723Z",
"structure_string": "Li2 Mn20 O40\n1.0\n-6.550242 6.550242 4.138814\n6.550242 -6.550242 4.138814\n6.550242 6.550242 -4.138814\nLi Mn O\n2 20 40\ndirect\n0.250000 0.750000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.924059 0.273939 0.450597 Mn\n0.524585 0.075929 0.851526 Mn\n0.726061 0.176658 0.650120 Mn\n0.625000 0.875000 0.750000 Mn\n0.326941 0.475415 0.551344 Mn\n0.224404 0.673059 0.148474 Mn\n0.526538 0.075941 0.349880 Mn\n0.923059 0.274585 0.948656 Mn\n0.924071 0.775596 0.448656 Mn\n0.523939 0.573342 0.849880 Mn\n0.125000 0.375000 0.250000 Mn\n0.325941 0.476061 0.049403 Mn\n0.725415 0.674071 0.648474 Mn\n0.823342 0.473462 0.549403 Mn\n0.025596 0.076941 0.351526 Mn\n0.426658 0.276538 0.950597 Mn\n0.723462 0.674059 0.150120 Mn\n0.125000 0.875000 0.750000 Mn\n0.125000 0.875000 0.250000 Mn\n0.325929 0.974404 0.051344 Mn\n0.772423 0.316114 0.368308 O\n0.683886 0.052194 0.456308 O\n0.947806 0.404114 0.631692 O\n0.167698 0.502200 0.446972 O\n0.765316 0.297700 0.843822 O\n0.497800 0.944772 0.665498 O\n0.078507 0.234684 0.532384 O\n0.677987 0.034767 0.931347 O\n0.853275 0.122665 0.756091 O\n0.253360 0.322013 0.356779 O\n0.453878 0.921493 0.156178 O\n0.572013 0.715233 0.568653 O\n0.171493 0.515316 0.967616 O\n0.396725 0.627335 0.743909 O\n0.996640 0.427987 0.143221 O\n0.484684 0.452300 0.656178 O\n0.082302 0.247800 0.053028 O\n0.146580 0.003360 0.431347 O\n0.347184 0.603275 0.230610 O\n0.752200 0.805228 0.834502 O\n0.702300 0.546122 0.467616 O\n0.902816 0.146725 0.269390 O\n0.566114 0.697806 0.043692 O\n0.302194 0.345886 0.868308 O\n0.965233 0.896580 0.643221 O\n0.654114 0.522423 0.956308 O\n0.477577 0.433886 0.131692 O\n0.055228 0.720726 0.553028 O\n0.877335 0.633425 0.730610 O\n0.970726 0.917698 0.165498 O\n0.194772 0.029274 0.946972 O\n0.796122 0.828507 0.343822 O\n0.372665 0.116575 0.769390 O\n0.595886 0.227577 0.543692 O\n0.883425 0.652816 0.256091 O\n0.547700 0.203878 0.032384 O\n0.284767 0.853420 0.856779 O\n0.103420 0.746640 0.068653 O\n0.366575 0.097184 0.243909 O\n0.279274 0.832302 0.334502 O\n",
"nsites": 62,
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"elements": [
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"Mn",
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],
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"volume": 710.3143549821132,
"volume_molar": 6.899375854114344,
"formula_full": "Li2 Mn20 O40",
"formula_reduced": "LiMn10O20",
"formula_anonymous": "AB10C20",
"energy": -498.4926344100001,
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"updated_at": "2021-11-28T01:34:28.528000Z",
"spacegroup": 88
},
{
"id": "mp-1229284",
"created_at": "2022-09-04T14:40:35.208686Z",
"structure_string": "Eu8 Mn3 Nb5 O28\n1.0\n3.873838 6.640217 0.000000\n-3.873838 6.640217 0.000000\n0.000000 2.306598 11.757461\nEu Mn Nb O\n8 3 5 28\ndirect\n0.746029 0.507377 0.745103 Eu\n0.492623 0.253971 0.254897 Eu\n0.249374 0.502518 0.751215 Eu\n0.497482 0.750626 0.248785 Eu\n0.011621 0.751730 0.228456 Eu\n0.248270 0.988379 0.771544 Eu\n0.991681 0.238182 0.283978 Eu\n0.761818 0.008319 0.716022 Eu\n0.547935 0.452065 0.500000 Mn\n0.438740 0.561260 0.000000 Mn\n0.149672 0.850328 0.500000 Mn\n0.882525 0.618825 0.994922 Nb\n0.381175 0.117475 0.005078 Nb\n0.118186 0.364028 0.506808 Nb\n0.635972 0.881814 0.493192 Nb\n0.864897 0.135103 0.000000 Nb\n0.125754 0.847689 0.664014 O\n0.152311 0.874246 0.335986 O\n0.875112 0.146842 0.831929 O\n0.853158 0.124888 0.168071 O\n0.759160 0.448393 0.968754 O\n0.551607 0.240840 0.031246 O\n0.237072 0.558307 0.528698 O\n0.441693 0.762928 0.471302 O\n0.835272 0.563783 0.521043 O\n0.436217 0.164728 0.478957 O\n0.164311 0.436582 0.974683 O\n0.563418 0.835689 0.025317 O\n0.442881 0.138283 0.838521 O\n0.861717 0.557119 0.161479 O\n0.565606 0.858888 0.660576 O\n0.141112 0.434394 0.339424 O\n0.633211 0.410643 0.345127 O\n0.589357 0.366789 0.654873 O\n0.356847 0.595469 0.158363 O\n0.404531 0.643153 0.841637 O\n0.885350 0.687379 0.822303 O\n0.312621 0.114650 0.177697 O\n0.111711 0.318875 0.679293 O\n0.681125 0.888289 0.320707 O\n0.919815 0.854037 0.017905 O\n0.145963 0.080185 0.982095 O\n0.076143 0.141074 0.487617 O\n0.858926 0.923857 0.512383 O\n",
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"elements": [
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],
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"density": 6.29497040006759,
"density_atomic": 0.07274202834224264,
"volume": 604.8772766272781,
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"formula_full": "Eu8 Mn3 Nb5 O28",
"formula_reduced": "Eu8Mn3Nb5O28",
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"energy": -434.79438819,
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"updated_at": "2021-11-28T01:35:01.970000Z",
"spacegroup": 5
},
{
"id": "mp-770681",
"created_at": "2022-09-04T14:45:30.366398Z",
"structure_string": "Li2 Cr20 O30\n1.0\n5.192458 -5.793518 0.000000\n5.192458 5.793518 0.000000\n0.000000 0.000000 9.445802\nLi Cr O\n2 20 30\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.187941 0.187941 0.633248 Cr\n0.312059 0.312059 0.133248 Cr\n0.097582 0.580606 0.387152 Cr\n0.080606 0.597582 0.112848 Cr\n0.597582 0.080606 0.112848 Cr\n0.580606 0.097582 0.387152 Cr\n0.290699 0.543896 0.852548 Cr\n0.043896 0.790699 0.647452 Cr\n0.790699 0.043896 0.647452 Cr\n0.543896 0.290699 0.852548 Cr\n0.709301 0.456104 0.147452 Cr\n0.209301 0.956104 0.352548 Cr\n0.956104 0.209301 0.352548 Cr\n0.456104 0.709301 0.147452 Cr\n0.902418 0.419394 0.612848 Cr\n0.402418 0.919394 0.887152 Cr\n0.919394 0.402418 0.887152 Cr\n0.419394 0.902418 0.612848 Cr\n0.687941 0.687941 0.866752 Cr\n0.812059 0.812059 0.366752 Cr\n0.138728 0.138728 0.229273 O\n0.100630 0.361101 0.492466 O\n0.361101 0.100630 0.492466 O\n0.399370 0.138899 0.992466 O\n0.138899 0.399370 0.992466 O\n0.566389 0.066389 0.750000 O\n0.066389 0.566389 0.750000 O\n0.361272 0.361272 0.729273 O\n0.038683 0.775305 0.261243 O\n0.275305 0.538683 0.238757 O\n0.775305 0.038683 0.261243 O\n0.538683 0.275305 0.238757 O\n0.741761 0.258239 0.000000 O\n0.500000 0.500000 0.000000 O\n0.258239 0.741761 0.000000 O\n0.000000 0.000000 0.500000 O\n0.758239 0.241761 0.500000 O\n0.241761 0.758239 0.500000 O\n0.961317 0.224695 0.738757 O\n0.461317 0.724695 0.761243 O\n0.224695 0.961317 0.738757 O\n0.724695 0.461317 0.761243 O\n0.638728 0.638728 0.270727 O\n0.433611 0.933611 0.250000 O\n0.933611 0.433611 0.250000 O\n0.600630 0.861101 0.007534 O\n0.861101 0.600630 0.007534 O\n0.899370 0.638899 0.507534 O\n0.638899 0.899370 0.507534 O\n0.861272 0.861272 0.770727 O\n",
"nsites": 52,
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"elements": [
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"Cr",
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],
"chemical_system": "Cr-Li-O",
"density": 4.481564799811065,
"density_atomic": 0.09149959192874413,
"volume": 568.3085454686543,
"volume_molar": 6.581603953698262,
"formula_full": "Li2 Cr20 O30",
"formula_reduced": "LiCr10O15",
"formula_anonymous": "AB10C15",
"energy": -461.4986995100001,
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"updated_at": "2021-11-28T01:37:01.943000Z",
"spacegroup": 64
},
{
"id": "mp-1178151",
"created_at": "2022-09-04T14:47:26.617986Z",
"structure_string": "Li8 Fe12 Co4 O32\n1.0\n8.367143 0.000000 0.000000\n-0.012739 8.398366 0.000000\n-0.018814 -0.023698 8.447360\nLi Fe Co O\n8 12 4 32\ndirect\n0.123140 0.374170 0.122057 Li\n0.250100 0.751964 0.248912 Li\n0.251001 0.250272 0.749730 Li\n0.376139 0.876999 0.876123 Li\n0.622225 0.624804 0.377815 Li\n0.751875 0.250170 0.251128 Li\n0.749766 0.752102 0.749843 Li\n0.879638 0.123804 0.624802 Li\n0.121195 0.123380 0.378464 Fe\n0.124242 0.882909 0.626009 Fe\n0.124715 0.623817 0.880221 Fe\n0.375374 0.123679 0.118182 Fe\n0.377527 0.381166 0.374900 Fe\n0.380742 0.625390 0.623695 Fe\n0.617107 0.873250 0.120959 Fe\n0.623013 0.118348 0.876148 Fe\n0.624525 0.379158 0.619136 Fe\n0.876020 0.874417 0.381307 Fe\n0.876518 0.619258 0.125035 Fe\n0.881109 0.375427 0.875470 Fe\n0.000185 0.498501 0.500972 Co\n0.505000 0.998573 0.500766 Co\n0.499506 0.498143 0.998150 Co\n0.999374 0.999635 0.001684 Co\n0.107125 0.390053 0.872256 O\n0.109520 0.627109 0.106001 O\n0.117283 0.889803 0.384827 O\n0.127413 0.109905 0.608578 O\n0.120546 0.862242 0.859481 O\n0.141322 0.636110 0.635871 O\n0.135102 0.354193 0.378450 O\n0.142650 0.120509 0.140913 O\n0.361639 0.623427 0.858843 O\n0.364431 0.864874 0.621391 O\n0.364365 0.132172 0.368304 O\n0.379118 0.359015 0.141072 O\n0.370607 0.608481 0.394318 O\n0.387495 0.385680 0.614253 O\n0.390149 0.127768 0.893345 O\n0.390213 0.893040 0.121281 O\n0.603366 0.615809 0.625946 O\n0.613119 0.376213 0.396634 O\n0.612358 0.113331 0.116562 O\n0.629122 0.893749 0.889798 O\n0.615562 0.130100 0.636392 O\n0.636398 0.361071 0.857117 O\n0.635265 0.639692 0.123677 O\n0.631797 0.881118 0.367098 O\n0.858439 0.376891 0.639396 O\n0.862216 0.140897 0.876440 O\n0.860235 0.864266 0.141997 O\n0.878842 0.637797 0.360833 O\n0.872657 0.391907 0.104022 O\n0.883595 0.612239 0.883803 O\n0.891530 0.872519 0.604190 O\n0.896488 0.108760 0.375329 O\n",
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"elements": [
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"Co",
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],
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"density": 4.121652203683292,
"density_atomic": 0.09433981831126652,
"volume": 593.5987688171349,
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"formula_full": "Li8 Fe12 Co4 O32",
"formula_reduced": "Li2Fe3CoO8",
"formula_anonymous": "AB2C3D8",
"energy": -391.299746,
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"updated_at": "2021-11-28T01:38:13.048000Z",
"spacegroup": 1
},
{
"id": "mp-1177463",
"created_at": "2022-09-04T14:43:22.595341Z",
"structure_string": "Li8 Mn18 O36\n1.0\n2.914478 0.000000 0.000000\n0.000000 9.037236 0.000000\n0.000000 0.000000 24.971712\nLi Mn O\n8 18 36\ndirect\n0.000000 0.162502 0.000929 Li\n0.000000 0.204004 0.205166 Li\n0.000000 0.295996 0.705166 Li\n0.000000 0.337498 0.500929 Li\n0.000000 0.662502 0.499071 Li\n0.000000 0.704004 0.294834 Li\n0.000000 0.795996 0.794834 Li\n0.000000 0.837498 0.999071 Li\n0.000000 0.000000 0.500000 Mn\n0.000000 0.007961 0.105411 Mn\n0.000000 0.031930 0.309873 Mn\n0.500000 0.136083 0.587527 Mn\n0.500000 0.147033 0.806531 Mn\n0.500000 0.352967 0.306531 Mn\n0.500000 0.363917 0.087527 Mn\n0.000000 0.468070 0.809873 Mn\n0.000000 0.492039 0.605411 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.507961 0.394589 Mn\n0.000000 0.531930 0.190127 Mn\n0.500000 0.636083 0.912473 Mn\n0.500000 0.647033 0.693469 Mn\n0.500000 0.852967 0.193469 Mn\n0.500000 0.863917 0.412473 Mn\n0.000000 0.968070 0.690127 Mn\n0.000000 0.992039 0.894589 Mn\n0.000000 0.005726 0.422776 O\n0.000000 0.994274 0.577224 O\n0.500000 0.027511 0.943963 O\n0.500000 0.047227 0.160040 O\n0.500000 0.094448 0.663735 O\n0.000000 0.103042 0.758592 O\n0.500000 0.153688 0.509702 O\n0.500000 0.151223 0.279428 O\n0.000000 0.195167 0.854478 O\n0.000000 0.225204 0.090525 O\n0.000000 0.274796 0.590525 O\n0.000000 0.304833 0.354478 O\n0.500000 0.348777 0.779428 O\n0.500000 0.346312 0.009702 O\n0.000000 0.396958 0.258592 O\n0.500000 0.405552 0.163735 O\n0.500000 0.452773 0.660040 O\n0.500000 0.472489 0.443963 O\n0.000000 0.505726 0.077224 O\n0.000000 0.494274 0.922776 O\n0.500000 0.527511 0.556037 O\n0.500000 0.547227 0.339960 O\n0.500000 0.594448 0.836265 O\n0.000000 0.603042 0.741408 O\n0.500000 0.653688 0.990298 O\n0.500000 0.651223 0.220572 O\n0.000000 0.695167 0.645522 O\n0.000000 0.725204 0.409475 O\n0.000000 0.774796 0.909475 O\n0.000000 0.804833 0.145522 O\n0.500000 0.848777 0.720572 O\n0.500000 0.846312 0.490298 O\n0.000000 0.896958 0.241408 O\n0.500000 0.905552 0.336265 O\n0.500000 0.952773 0.839960 O\n0.500000 0.972489 0.056037 O\n",
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"volume": 657.7255648743766,
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"formula_full": "Li8 Mn18 O36",
"formula_reduced": "Li4Mn9O18",
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"energy": -480.69777,
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"updated_at": "2021-11-28T01:36:14.776000Z",
"spacegroup": 55
},
{
"id": "mp-1221657",
"created_at": "2022-09-04T14:46:52.308452Z",
"structure_string": "Mn10 V8 O24\n1.0\n4.263483 4.400911 0.000000\n-4.263483 4.400911 0.000000\n0.000000 4.325145 13.186310\nMn V O\n10 8 24\ndirect\n0.296419 0.040253 0.416947 Mn\n0.626103 0.373897 0.750000 Mn\n0.959747 0.703581 0.083053 Mn\n0.040253 0.296419 0.916947 Mn\n0.373897 0.626103 0.250000 Mn\n0.703581 0.959747 0.583053 Mn\n0.833651 0.832171 0.833328 Mn\n0.166349 0.167829 0.166672 Mn\n0.832171 0.833651 0.333328 Mn\n0.167829 0.166349 0.666672 Mn\n0.500000 0.500000 0.500000 V\n0.332005 0.832839 0.834826 V\n0.667995 0.167161 0.165174 V\n0.000000 0.500000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.500000 0.000000 0.000000 V\n0.832839 0.332005 0.334826 V\n0.167161 0.667995 0.665174 V\n0.951545 0.415099 0.655606 O\n0.279037 0.759875 0.990710 O\n0.619970 0.083638 0.323780 O\n0.401892 0.430966 0.656956 O\n0.721964 0.737465 0.995451 O\n0.067030 0.095778 0.327477 O\n0.240125 0.720963 0.509290 O\n0.584901 0.048455 0.844393 O\n0.916362 0.380030 0.176220 O\n0.262535 0.278036 0.504549 O\n0.569034 0.598108 0.843044 O\n0.904222 0.932970 0.172523 O\n0.380030 0.916362 0.676220 O\n0.720963 0.240125 0.009290 O\n0.048455 0.584901 0.344393 O\n0.932970 0.904222 0.672523 O\n0.278036 0.262535 0.004549 O\n0.598108 0.569034 0.343044 O\n0.083638 0.619970 0.823780 O\n0.415099 0.951545 0.155607 O\n0.759875 0.279037 0.490710 O\n0.095778 0.067030 0.827477 O\n0.430966 0.401892 0.156956 O\n0.737465 0.721964 0.495451 O\n",
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"formula_full": "Mn10 V8 O24",
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"id": "mp-1202069",
"created_at": "2022-09-04T14:45:11.489548Z",
"structure_string": "Fe8 P8 N8 Cl8 O24 F12\n1.0\n7.358765 0.000000 0.000000\n0.000000 7.503563 0.000000\n0.000000 0.000000 20.841976\nFe P N Cl O F\n8 8 8 8 24 12\ndirect\n0.691737 0.263943 0.077475 Fe\n0.308263 0.736057 0.577475 Fe\n0.808263 0.263943 0.577475 Fe\n0.191737 0.736057 0.077475 Fe\n0.508650 0.998223 0.323006 Fe\n0.491350 0.001777 0.823006 Fe\n0.991350 0.998223 0.823006 Fe\n0.008650 0.001777 0.323006 Fe\n0.261480 0.757386 0.420685 P\n0.738520 0.242614 0.920685 P\n0.238520 0.757386 0.920685 P\n0.761480 0.242614 0.420685 P\n0.749194 0.265281 0.234636 P\n0.250806 0.734719 0.734636 P\n0.750806 0.265281 0.734636 P\n0.249194 0.734719 0.234636 P\n0.238161 0.203340 0.978360 N\n0.761839 0.796660 0.478360 N\n0.261839 0.203340 0.478360 N\n0.738161 0.796660 0.978360 N\n0.249906 0.237463 0.174282 N\n0.750094 0.762537 0.674282 N\n0.250094 0.237463 0.674282 N\n0.749906 0.762537 0.174282 N\n0.006860 0.507419 0.058491 Cl\n0.993140 0.492581 0.558491 Cl\n0.493140 0.507419 0.558491 Cl\n0.506860 0.492581 0.058491 Cl\n0.027173 0.987431 0.094463 Cl\n0.972827 0.012569 0.594463 Cl\n0.472827 0.987431 0.594463 Cl\n0.527173 0.012569 0.094463 Cl\n0.580124 0.153999 0.248753 O\n0.419876 0.846001 0.748753 O\n0.919876 0.153999 0.748753 O\n0.080124 0.846001 0.248753 O\n0.924287 0.194421 0.264048 O\n0.075713 0.805579 0.764048 O\n0.575713 0.194421 0.764048 O\n0.424287 0.805579 0.264048 O\n0.437852 0.845648 0.398634 O\n0.562148 0.154352 0.898634 O\n0.062148 0.845648 0.898634 O\n0.937852 0.154352 0.398634 O\n0.594634 0.192618 0.381610 O\n0.405366 0.807382 0.881610 O\n0.905366 0.192618 0.881610 O\n0.094634 0.807382 0.381610 O\n0.273960 0.698216 0.162717 O\n0.726040 0.301784 0.662717 O\n0.226040 0.698216 0.662717 O\n0.773960 0.301784 0.162717 O\n0.774367 0.215381 0.992666 O\n0.225633 0.784619 0.492666 O\n0.725633 0.215381 0.492666 O\n0.274367 0.784619 0.992666 O\n0.211186 0.551261 0.912107 F\n0.788814 0.448739 0.412107 F\n0.288814 0.551261 0.412107 F\n0.711186 0.448739 0.912107 F\n0.759303 0.898251 0.323357 F\n0.240697 0.101749 0.823357 F\n0.740697 0.898251 0.823357 F\n0.259303 0.101749 0.323357 F\n0.215711 0.544981 0.264401 F\n0.784289 0.455019 0.764401 F\n0.284289 0.544981 0.764401 F\n0.715711 0.455019 0.264401 F\n",
"nsites": 68,
"nelements": 6,
"elements": [
"Fe",
"P",
"N",
"Cl",
"O",
"F"
],
"chemical_system": "Cl-F-Fe-N-O-P",
"density": 2.4561044294472754,
"density_atomic": 0.059087763757844955,
"volume": 1150.8304879954403,
"volume_molar": 10.191857631776518,
"formula_full": "Fe8 P8 N8 Cl8 O24 F12",
"formula_reduced": "Fe2P2N2Cl2(O2F)3",
"formula_anonymous": "A2B2C2D2E3F6",
"energy": -423.91221602,
"energy_per_atom": -6.234003176764706,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -378.92021602,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 61.6641105,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:52.008000Z",
"spacegroup": 29
}
]
}