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{
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"results": [
{
"id": "mp-1227586",
"created_at": "2022-09-04T14:47:26.614805Z",
"structure_string": "Ca4 Fe4 O10\n1.0\n7.417643 3.936347 0.000000\n-7.417643 3.936347 0.000000\n0.000000 3.870196 3.998671\nCa Fe O\n4 4 10\ndirect\n0.634540 0.921610 0.946379 Ca\n0.365460 0.078390 0.053621 Ca\n0.078390 0.365460 0.053621 Ca\n0.921610 0.634540 0.946379 Ca\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.309149 0.309149 0.515818 Fe\n0.690851 0.690851 0.484182 Fe\n0.268251 0.731749 0.500000 O\n0.740105 0.259895 0.000000 O\n0.259895 0.740105 0.000000 O\n0.731749 0.268251 0.500000 O\n0.073503 0.292756 0.537431 O\n0.926497 0.707244 0.462569 O\n0.707244 0.926497 0.462569 O\n0.292756 0.073503 0.537431 O\n0.657406 0.657406 0.161122 O\n0.342594 0.342594 0.838878 O\n",
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"elements": [
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"formula_full": "Ca4 Fe4 O10",
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"spacegroup": 12
},
{
"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",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-Li-O",
"density": 4.121652203683292,
"density_atomic": 0.09433981831126652,
"volume": 593.5987688171349,
"volume_molar": 6.383455965677653,
"formula_full": "Li8 Fe12 Co4 O32",
"formula_reduced": "Li2Fe3CoO8",
"formula_anonymous": "AB2C3D8",
"energy": -391.299746,
"energy_per_atom": -6.987495464285715,
"energy_above_hull": null,
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"energy_uncorrected": -335.691746,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.048000Z",
"spacegroup": 1
},
{
"id": "mp-1179522",
"created_at": "2022-09-04T14:47:26.617963Z",
"structure_string": "Si8 Pb8 O16 F48\n1.0\n4.140395 8.779548 0.000000\n-4.140395 8.779548 0.000000\n0.000000 5.513392 15.469024\nSi Pb O F\n8 8 16 48\ndirect\n0.461414 0.318599 0.405249 Si\n0.681401 0.538586 0.094751 Si\n0.538586 0.681401 0.594751 Si\n0.318599 0.461414 0.905249 Si\n0.194758 0.043468 0.317355 Si\n0.956532 0.805242 0.182645 Si\n0.805242 0.956532 0.682645 Si\n0.043468 0.194758 0.817355 Si\n0.435866 0.290604 0.164407 Pb\n0.709396 0.564134 0.335593 Pb\n0.564134 0.709396 0.835593 Pb\n0.290604 0.435866 0.664407 Pb\n0.197187 0.090605 0.054121 Pb\n0.909395 0.802813 0.445879 Pb\n0.802813 0.909395 0.945879 Pb\n0.090605 0.197187 0.554121 Pb\n0.844972 0.155028 0.250000 O\n0.155028 0.844972 0.750000 O\n0.307092 0.692908 0.250000 O\n0.692908 0.307092 0.750000 O\n0.271491 0.227095 0.603395 O\n0.772905 0.728509 0.896605 O\n0.728509 0.772905 0.396605 O\n0.227095 0.271491 0.103395 O\n0.033984 0.506302 0.568315 O\n0.493698 0.966016 0.931685 O\n0.966016 0.493698 0.431685 O\n0.506302 0.033984 0.068315 O\n0.143728 0.664048 0.525651 O\n0.335952 0.856272 0.974349 O\n0.856272 0.335952 0.474349 O\n0.664048 0.143728 0.025651 O\n0.258698 0.527924 0.389764 F\n0.472076 0.741302 0.110236 F\n0.741302 0.472076 0.610236 F\n0.527924 0.258698 0.889764 F\n0.462404 0.274533 0.311690 F\n0.725467 0.537596 0.188310 F\n0.537596 0.725467 0.688310 F\n0.274533 0.462404 0.811690 F\n0.577180 0.406528 0.347459 F\n0.593472 0.422820 0.152541 F\n0.422820 0.593472 0.652541 F\n0.406528 0.577180 0.847459 F\n0.354626 0.220059 0.459609 F\n0.779941 0.645374 0.040391 F\n0.645374 0.779941 0.540391 F\n0.220059 0.354626 0.959609 F\n0.459109 0.361033 0.498492 F\n0.638967 0.540891 0.001508 F\n0.540891 0.638967 0.501508 F\n0.361033 0.459109 0.998492 F\n0.668009 0.110834 0.416731 F\n0.889166 0.331991 0.083269 F\n0.331991 0.889166 0.583269 F\n0.110834 0.668009 0.916731 F\n0.212202 0.062073 0.413095 F\n0.937927 0.787798 0.086905 F\n0.787798 0.937927 0.586905 F\n0.062073 0.212202 0.913095 F\n0.349937 0.083628 0.262766 F\n0.916372 0.650063 0.237234 F\n0.650063 0.916372 0.737234 F\n0.083628 0.349937 0.762766 F\n0.022320 0.270434 0.300214 F\n0.729566 0.977680 0.199786 F\n0.977680 0.729566 0.699786 F\n0.270434 0.022320 0.800214 F\n0.041670 0.998784 0.368848 F\n0.001216 0.958330 0.131152 F\n0.958330 0.001216 0.631152 F\n0.998784 0.041670 0.868848 F\n0.369259 0.814058 0.330839 F\n0.185942 0.630741 0.169161 F\n0.630741 0.185942 0.669161 F\n0.814058 0.369259 0.830839 F\n0.178161 0.023451 0.219266 F\n0.976549 0.821839 0.280734 F\n0.821839 0.976549 0.780734 F\n0.023451 0.178161 0.719266 F\n",
"nsites": 80,
"nelements": 4,
"elements": [
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"Pb",
"O",
"F"
],
"chemical_system": "F-O-Pb-Si",
"density": 4.503708283451621,
"density_atomic": 0.07113496874695598,
"volume": 1124.6226913317282,
"volume_molar": 8.465795186362124,
"formula_full": "Si8 Pb8 O16 F48",
"formula_reduced": "SiPb(OF3)2",
"formula_anonymous": "ABC2D6",
"energy": -409.93577675,
"energy_per_atom": -5.124197209375,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:07.501000Z",
"spacegroup": 15
},
{
"id": "mp-1185564",
"created_at": "2022-09-04T14:47:26.623156Z",
"structure_string": "Cs1 Yb1 O3\n1.0\n4.601276 0.000000 0.000000\n0.000000 4.601276 0.000000\n0.000000 0.000000 4.601276\nCs Yb O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Yb\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
"Cs",
"Yb",
"O"
],
"chemical_system": "Cs-O-Yb",
"density": 6.0332090178039355,
"density_atomic": 0.05132573187460026,
"volume": 97.41702295090637,
"volume_molar": 11.733180492610174,
"formula_full": "Cs1 Yb1 O3",
"formula_reduced": "CsYbO3",
"formula_anonymous": "ABC3",
"energy": -25.32130271,
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"updated_at": "2021-11-28T01:38:13.767000Z",
"spacegroup": 221
},
{
"id": "mp-1197934",
"created_at": "2022-09-04T14:47:30.651330Z",
"structure_string": "Sr4 Mn6 P8 H4 O32\n1.0\n7.863338 0.000000 -1.588601\n0.000000 8.892896 0.000000\n-0.018079 0.000000 9.721861\nSr Mn P H O\n4 6 8 4 32\ndirect\n0.573955 0.024223 0.735268 Sr\n0.426045 0.524223 0.764732 Sr\n0.426045 0.975777 0.264732 Sr\n0.573955 0.475777 0.235268 Sr\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.898081 0.643808 0.904578 Mn\n0.101919 0.143808 0.595422 Mn\n0.101919 0.356192 0.095422 Mn\n0.898081 0.856192 0.404578 Mn\n0.145457 0.797685 0.730182 P\n0.854543 0.297685 0.769818 P\n0.854543 0.202315 0.269818 P\n0.145457 0.702315 0.230182 P\n0.655997 0.785047 0.064703 P\n0.344003 0.285047 0.435297 P\n0.344003 0.214953 0.935297 P\n0.655997 0.714953 0.564703 P\n0.401445 0.839839 0.932307 H\n0.598555 0.339839 0.567693 H\n0.598555 0.160161 0.067693 H\n0.401445 0.660161 0.432307 H\n0.058331 0.820812 0.857662 O\n0.941669 0.320812 0.642338 O\n0.941669 0.179188 0.142338 O\n0.058331 0.679188 0.357662 O\n0.068316 0.906136 0.608583 O\n0.931684 0.406136 0.891417 O\n0.931684 0.093864 0.391417 O\n0.068316 0.593864 0.108583 O\n0.122724 0.631355 0.682698 O\n0.877276 0.131355 0.817302 O\n0.877276 0.368645 0.317302 O\n0.122724 0.868645 0.182698 O\n0.341528 0.826752 0.778159 O\n0.658472 0.326752 0.721841 O\n0.658472 0.173248 0.221841 O\n0.341528 0.673248 0.278159 O\n0.705950 0.807424 0.223966 O\n0.294050 0.307424 0.276034 O\n0.294050 0.192576 0.776034 O\n0.705950 0.692576 0.723966 O\n0.761649 0.873898 0.976399 O\n0.238351 0.373898 0.523601 O\n0.238351 0.126102 0.023601 O\n0.761649 0.626102 0.476399 O\n0.652311 0.617887 0.019174 O\n0.347689 0.117887 0.480826 O\n0.347689 0.382113 0.980826 O\n0.652311 0.882113 0.519174 O\n0.464949 0.846834 0.036022 O\n0.535051 0.346834 0.463978 O\n0.535051 0.153166 0.963978 O\n0.464949 0.653166 0.536022 O\n",
"nsites": 54,
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"elements": [
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"Mn",
"P",
"H",
"O"
],
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"density": 3.528199446112667,
"density_atomic": 0.07946161492402927,
"volume": 679.5734022222891,
"volume_molar": 7.57867904617541,
"formula_full": "Sr4 Mn6 P8 H4 O32",
"formula_reduced": "Sr2Mn3P4(HO8)2",
"formula_anonymous": "A2B2C3D4E16",
"energy": -422.08973933,
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"updated_at": "2021-11-28T01:38:11.377000Z",
"spacegroup": 14
},
{
"id": "mp-1375549",
"created_at": "2022-09-04T14:47:37.169996Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.187694 0.000000 0.000000\n-2.023637 5.590849 0.000000\n-0.936197 -2.940891 9.783017\nLi Mn Co O\n9 2 5 16\ndirect\n0.373601 0.811526 0.128012 Li\n0.121421 0.934564 0.379447 Li\n0.890401 0.057800 0.621813 Li\n0.623872 0.183327 0.866442 Li\n0.368217 0.314110 0.131283 Li\n0.119191 0.435816 0.376940 Li\n0.880215 0.570879 0.627453 Li\n0.634065 0.690424 0.865892 Li\n0.248844 0.877926 0.745591 Li\n0.006938 0.995754 0.998035 Mn\n0.008411 0.499289 0.997226 Mn\n0.751198 0.121021 0.253198 Co\n0.491670 0.251140 0.500890 Co\n0.252352 0.376521 0.748493 Co\n0.746908 0.623522 0.251113 Co\n0.488333 0.755718 0.504842 Co\n0.696353 0.671607 0.067218 O\n0.456502 0.796149 0.320074 O\n0.206901 0.931348 0.558170 O\n0.949211 0.049493 0.819867 O\n0.730839 0.149402 0.064915 O\n0.459484 0.295786 0.314465 O\n0.193428 0.428076 0.572363 O\n0.974352 0.511991 0.815511 O\n0.050778 0.951762 0.181713 O\n0.795591 0.078483 0.433188 O\n0.517865 0.243843 0.682428 O\n0.313264 0.323250 0.929995 O\n0.046224 0.448850 0.184502 O\n0.788977 0.576483 0.430588 O\n0.542796 0.700351 0.682885 O\n0.271798 0.843792 0.945447 O\n",
"nsites": 32,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.231198039327942,
"density_atomic": 0.11277817340555248,
"volume": 283.74284698624604,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -179.10288899,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:13.790000Z",
"spacegroup": 1
},
{
"id": "mp-1215673",
"created_at": "2022-09-04T14:47:37.229224Z",
"structure_string": "Zn2 Cr4 Se4 S4\n1.0\n0.000000 5.166315 5.166315\n5.166315 0.000000 5.166315\n5.166315 5.166315 0.000000\nZn Cr Se S\n2 4 4 4\ndirect\n0.750000 0.750000 0.750000 Zn\n0.500000 0.500000 0.500000 Zn\n0.637901 0.120700 0.120700 Cr\n0.120700 0.637901 0.120700 Cr\n0.120700 0.120700 0.637901 Cr\n0.120700 0.120700 0.120700 Cr\n0.906109 0.364630 0.364630 Se\n0.364630 0.906109 0.364630 Se\n0.364630 0.364630 0.906109 Se\n0.364630 0.364630 0.364630 Se\n0.341861 0.886046 0.886046 S\n0.886046 0.341861 0.886046 S\n0.886046 0.886046 0.341861 S\n0.886046 0.886046 0.886046 S\n",
"nsites": 14,
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"elements": [
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"Se",
"S"
],
"chemical_system": "Cr-S-Se-Zn",
"density": 4.713940310085164,
"density_atomic": 0.050763948262176325,
"volume": 275.7862711484806,
"volume_molar": 11.863026746654834,
"formula_full": "Zn2 Cr4 Se4 S4",
"formula_reduced": "ZnCr2(SeS)2",
"formula_anonymous": "AB2C2D2",
"energy": -84.84589159000001,
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"updated_at": "2021-11-28T01:38:20.437000Z",
"spacegroup": 216
},
{
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"id": "mp-757891",
"created_at": "2022-09-04T14:47:26.808547Z",
"structure_string": "Li16 V6 P16 O58\n1.0\n4.936038 8.582846 0.000000\n-4.936038 8.582846 0.000000\n0.000000 0.046776 13.831068\nLi V P O\n16 6 16 58\ndirect\n0.332974 0.766480 0.185087 Li\n0.764196 0.900912 0.183383 Li\n0.662306 0.669902 0.367690 Li\n0.659208 0.674485 0.868270 Li\n0.905600 0.766664 0.687323 Li\n0.769903 0.323466 0.688358 Li\n0.902725 0.326723 0.184128 Li\n0.233520 0.667026 0.814913 Li\n0.099088 0.235804 0.816617 Li\n0.325515 0.340792 0.131730 Li\n0.330098 0.337694 0.632310 Li\n0.233336 0.094401 0.312677 Li\n0.676534 0.230097 0.311642 Li\n0.673277 0.097275 0.815872 Li\n0.064787 0.979312 0.745841 Li\n0.020688 0.935213 0.254159 Li\n0.003189 0.563620 0.494877 V\n0.998866 0.436659 0.001071 V\n0.433946 0.566054 0.000000 V\n0.563179 0.436821 0.500000 V\n0.436380 0.996812 0.505123 V\n0.563341 0.001134 0.998929 V\n0.310606 0.912633 0.906982 P\n0.313824 0.777515 0.406255 P\n0.772587 0.909192 0.406537 P\n0.673744 0.664474 0.623676 P\n0.664854 0.666689 0.126358 P\n0.910186 0.771506 0.903727 P\n0.087367 0.689394 0.093018 P\n0.771949 0.319154 0.905667 P\n0.222485 0.686176 0.593745 P\n0.910385 0.317921 0.406218 P\n0.090808 0.227413 0.593463 P\n0.335526 0.326256 0.376324 P\n0.333311 0.335146 0.873642 P\n0.228494 0.089814 0.096273 P\n0.680846 0.228051 0.094333 P\n0.682079 0.089615 0.593782 P\n0.235883 0.998409 0.187529 O\n0.332576 0.923250 0.412530 O\n0.216681 0.772754 0.683434 O\n0.328856 0.749278 0.904234 O\n0.473511 0.896547 0.912522 O\n0.529496 0.814654 0.577231 O\n0.622294 0.898978 0.417319 O\n0.765406 0.995374 0.681874 O\n0.750555 0.921381 0.904966 O\n0.512922 0.674132 0.088733 O\n0.477766 0.631274 0.417516 O\n0.671485 0.811957 0.086399 O\n0.677786 0.674326 0.731121 O\n0.665074 0.669724 0.236287 O\n0.821666 0.663614 0.579445 O\n0.629011 0.484496 0.916434 O\n0.671771 0.517020 0.588380 O\n0.915142 0.744725 0.409278 O\n0.008592 0.780400 0.992762 O\n0.987015 0.793662 0.174236 O\n0.001591 0.764117 0.812471 O\n0.887043 0.629630 0.916433 O\n0.810000 0.514471 0.088600 O\n0.076750 0.667424 0.587470 O\n0.889089 0.483583 0.420560 O\n0.749495 0.331050 0.406358 O\n0.211529 0.788471 0.500000 O\n0.227246 0.783319 0.316566 O\n0.767131 0.233682 0.183394 O\n0.250722 0.671144 0.095766 O\n0.103453 0.526489 0.087478 O\n0.921509 0.329084 0.905594 O\n0.185346 0.470504 0.422769 O\n0.101022 0.377706 0.582681 O\n0.000550 0.226069 0.681715 O\n0.004626 0.234594 0.318126 O\n0.999428 0.214905 0.499816 O\n0.078619 0.249445 0.095034 O\n0.325868 0.487078 0.911267 O\n0.368726 0.522234 0.582484 O\n0.188043 0.328515 0.913601 O\n0.330276 0.334926 0.763713 O\n0.325674 0.322214 0.268879 O\n0.336386 0.178334 0.420555 O\n0.515504 0.370989 0.083566 O\n0.482980 0.328229 0.411620 O\n0.255275 0.084858 0.590722 O\n0.219600 0.991408 0.007238 O\n0.206338 0.012985 0.825764 O\n0.370370 0.112957 0.083567 O\n0.485529 0.190000 0.911400 O\n0.516417 0.110911 0.579440 O\n0.668950 0.250505 0.593642 O\n0.766318 0.232869 0.816606 O\n0.782912 0.217088 0.000000 O\n0.670916 0.078491 0.094406 O\n0.773931 0.999450 0.318285 O\n0.785095 0.000572 0.500184 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.607537059879872,
"density_atomic": 0.08191731447957303,
"volume": 1171.9134179372866,
"volume_molar": 7.351487043074009,
"formula_full": "Li16 V6 P16 O58",
"formula_reduced": "Li8V3P8O29",
"formula_anonymous": "A3B8C8D29",
"energy": -719.2088140300001,
"energy_per_atom": -7.491758479479167,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -669.16281403,
"band_gap": 0.6445000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0047869,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:11.676000Z",
"spacegroup": 5
}
]
}