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{
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"results": [
{
"id": "mp-1192556",
"created_at": "2022-09-04T14:39:23.070501Z",
"structure_string": "Rb2 In2 Te6 O16\n1.0\n-5.873327 0.000000 0.000000\n2.589249 7.308009 0.000000\n-0.115807 -2.172044 -11.131783\nRb In Te O\n2 2 6 16\ndirect\n0.839078 0.119303 0.166885 Rb\n0.160922 0.880697 0.833115 Rb\n0.500000 0.500000 0.000000 In\n0.000000 0.500000 0.500000 In\n0.222163 0.992099 0.418827 Te\n0.777837 0.007901 0.581173 Te\n0.069831 0.677225 0.149552 Te\n0.930169 0.322775 0.850448 Te\n0.516523 0.526029 0.335293 Te\n0.483477 0.473971 0.664707 Te\n0.186130 0.738908 0.416684 O\n0.813870 0.261092 0.583316 O\n0.239976 0.932625 0.230095 O\n0.760024 0.067375 0.769905 O\n0.887621 0.969227 0.396147 O\n0.112379 0.030773 0.603853 O\n0.270398 0.679033 0.017102 O\n0.729602 0.320967 0.982898 O\n0.822661 0.735868 0.077003 O\n0.177339 0.264132 0.922997 O\n0.390104 0.426262 0.174174 O\n0.609896 0.573738 0.825826 O\n0.248722 0.370012 0.407342 O\n0.751278 0.629988 0.592658 O\n0.730177 0.390559 0.345209 O\n0.269823 0.609441 0.654791 O\n",
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"formula_full": "Rb2 In2 Te6 O16",
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"formula_anonymous": "ABC3D8",
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"spacegroup": 2
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{
"id": "mp-567681",
"created_at": "2022-09-04T14:39:23.075624Z",
"structure_string": "Cs4 Pb4 Br12\n1.0\n4.664190 0.000000 0.000000\n0.000000 10.041090 0.000000\n0.000000 0.000000 17.198155\nCs Pb Br\n4 4 12\ndirect\n0.250000 0.911730 0.671347 Cs\n0.250000 0.411730 0.828653 Cs\n0.750000 0.588270 0.171347 Cs\n0.750000 0.088270 0.328653 Cs\n0.750000 0.837208 0.937368 Pb\n0.250000 0.162792 0.062632 Pb\n0.250000 0.662792 0.437368 Pb\n0.750000 0.337208 0.562632 Pb\n0.250000 0.525787 0.611647 Br\n0.750000 0.199530 0.709983 Br\n0.250000 0.667331 0.999523 Br\n0.250000 0.167331 0.500477 Br\n0.750000 0.832669 0.499523 Br\n0.750000 0.974213 0.111647 Br\n0.250000 0.300470 0.209983 Br\n0.750000 0.699530 0.790017 Br\n0.250000 0.025787 0.888353 Br\n0.750000 0.474213 0.388353 Br\n0.750000 0.332669 0.000477 Br\n0.250000 0.800470 0.290017 Br\n",
"nsites": 20,
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"elements": [
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"Pb",
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],
"chemical_system": "Br-Cs-Pb",
"density": 4.781469830084434,
"density_atomic": 0.024830818969018145,
"volume": 805.4506790514786,
"volume_molar": 24.25268682242794,
"formula_full": "Cs4 Pb4 Br12",
"formula_reduced": "CsPbBr3",
"formula_anonymous": "ABC3",
"energy": -70.81324881,
"energy_per_atom": -3.5406624405000002,
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"updated_at": "2021-11-28T01:34:28.143000Z",
"spacegroup": 62
},
{
"id": "mp-1113939",
"created_at": "2022-09-04T14:39:23.080380Z",
"structure_string": "Rb2 Nb1 Hg1 F6\n1.0\n0.000000 4.967485 4.967485\n4.967485 0.000000 4.967485\n4.967485 4.967485 0.000000\nRb Nb Hg F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 Hg\n0.797618 0.202382 0.202382 F\n0.202382 0.202382 0.797618 F\n0.202382 0.797618 0.797618 F\n0.202382 0.797618 0.202382 F\n0.797618 0.202382 0.797618 F\n0.797618 0.797618 0.202382 F\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "F-Hg-Nb-Rb",
"density": 3.9179105032697343,
"density_atomic": 0.040790620447200755,
"volume": 245.1543980053936,
"volume_molar": 14.763542927215438,
"formula_full": "Rb2 Nb1 Hg1 F6",
"formula_reduced": "Rb2NbHgF6",
"formula_anonymous": "ABC2D6",
"energy": -51.67549574,
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"updated_at": "2021-11-28T01:34:43.528000Z",
"spacegroup": 225
},
{
"id": "mp-556078",
"created_at": "2022-09-04T14:39:23.089201Z",
"structure_string": "Mg2 As4 Xe4 F32\n1.0\n5.456204 0.000000 0.000000\n0.000000 9.265821 0.000000\n0.000000 0.000000 15.572774\nMg As Xe F\n2 4 4 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.756228 0.579114 As\n0.500000 0.743772 0.079114 As\n0.500000 0.243772 0.420886 As\n0.500000 0.256228 0.920886 As\n0.000000 0.164381 0.170820 Xe\n0.000000 0.835619 0.829180 Xe\n0.000000 0.335619 0.670820 Xe\n0.000000 0.664381 0.329180 Xe\n0.266684 0.371940 0.411697 F\n0.733316 0.628060 0.588303 F\n0.733316 0.871940 0.088303 F\n0.730441 0.600808 0.069674 F\n0.000000 0.502475 0.754003 F\n0.266684 0.628060 0.588303 F\n0.730441 0.899192 0.569674 F\n0.269559 0.899192 0.569674 F\n0.266684 0.128060 0.911697 F\n0.500000 0.288866 0.809801 F\n0.730441 0.399192 0.930326 F\n0.733316 0.128060 0.911697 F\n0.269559 0.399192 0.930326 F\n0.000000 0.997525 0.254003 F\n0.500000 0.757575 0.966559 F\n0.000000 0.657290 0.916050 F\n0.000000 0.842710 0.416050 F\n0.500000 0.788866 0.690199 F\n0.500000 0.742425 0.466559 F\n0.500000 0.711134 0.190199 F\n0.269559 0.600808 0.069674 F\n0.000000 0.002475 0.745997 F\n0.733316 0.371940 0.411697 F\n0.500000 0.242425 0.033441 F\n0.500000 0.211134 0.309801 F\n0.000000 0.497525 0.245997 F\n0.266684 0.871940 0.088303 F\n0.269559 0.100808 0.430326 F\n0.000000 0.342710 0.083950 F\n0.730441 0.100808 0.430326 F\n0.000000 0.157290 0.583950 F\n0.500000 0.257575 0.533441 F\n",
"nsites": 42,
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"elements": [
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"As",
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"F"
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"chemical_system": "As-F-Mg-Xe",
"density": 3.124539530175581,
"density_atomic": 0.053346852851701584,
"volume": 787.300426451686,
"volume_molar": 11.288652353571619,
"formula_full": "Mg2 As4 Xe4 F32",
"formula_reduced": "MgAs2(XeF8)2",
"formula_anonymous": "AB2C2D16",
"energy": -174.95245875,
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"updated_at": "2021-11-28T01:34:30.914000Z",
"spacegroup": 55
},
{
"id": "mp-1021522",
"created_at": "2022-09-04T14:39:23.070168Z",
"structure_string": "V8 O16\n1.0\n5.150443 0.000000 0.000000\n0.000000 5.483638 0.000000\n0.000000 0.092720 9.218271\nV O\n8 16\ndirect\n0.868815 0.110304 0.630447 V\n0.142849 0.402394 0.126728 V\n0.642849 0.597606 0.373272 V\n0.368815 0.889696 0.869553 V\n0.131185 0.889696 0.369553 V\n0.857151 0.597606 0.873272 V\n0.357151 0.402394 0.626728 V\n0.631185 0.110304 0.130447 V\n0.171076 0.150305 0.515287 O\n0.813409 0.355360 0.004095 O\n0.313409 0.644640 0.495905 O\n0.671076 0.849695 0.984713 O\n0.828924 0.849695 0.484713 O\n0.186591 0.644640 0.995905 O\n0.686591 0.355360 0.504095 O\n0.328924 0.150305 0.015287 O\n0.545407 0.112774 0.725250 O\n0.461451 0.388671 0.230373 O\n0.961451 0.611329 0.269627 O\n0.045407 0.887226 0.774750 O\n0.454593 0.887226 0.274750 O\n0.538549 0.611329 0.769627 O\n0.038549 0.388671 0.730373 O\n0.954593 0.112774 0.225250 O\n",
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"elements": [
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"density_atomic": 0.09218248423526464,
"volume": 260.3531484218641,
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"formula_full": "V8 O16",
"formula_reduced": "VO2",
"formula_anonymous": "AB2",
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{
"id": "mp-776229",
"created_at": "2022-09-04T14:39:23.148680Z",
"structure_string": "Ti16 N16 O8\n1.0\n8.192943 0.000000 0.000000\n-2.716444 7.758844 0.000000\n-2.735621 -3.876072 6.731503\nTi N O\n16 16 8\ndirect\n0.512925 0.499432 0.500969 Ti\n0.214071 0.759891 0.455721 Ti\n0.959122 0.208408 0.258402 Ti\n0.462095 0.712081 0.246178 Ti\n0.291200 0.238761 0.035536 Ti\n0.001561 0.009905 0.498570 Ti\n0.759499 0.964421 0.704032 Ti\n0.987580 0.499379 0.991793 Ti\n0.243907 0.544139 0.793707 Ti\n0.503436 0.008803 0.012270 Ti\n0.734844 0.451130 0.201115 Ti\n0.251054 0.035711 0.295593 Ti\n0.710290 0.750935 0.961799 Ti\n0.038863 0.797020 0.755288 Ti\n0.546143 0.288819 0.749371 Ti\n0.791149 0.250819 0.543617 Ti\n0.771947 0.723169 0.730950 N\n0.549814 0.509910 0.277151 N\n0.507260 0.771068 0.045451 N\n0.724015 0.231753 0.271308 N\n0.235728 0.771656 0.226043 N\n0.040352 0.051628 0.776209 N\n0.055431 0.278647 0.541642 N\n0.765213 0.223724 0.777454 N\n0.774605 0.550013 0.008702 N\n0.958244 0.953215 0.226050 N\n0.724690 0.957482 0.450224 N\n0.993950 0.541436 0.770265 N\n0.264529 0.988740 0.038870 N\n0.487373 0.222895 0.949105 N\n0.276976 0.034518 0.551127 N\n0.538579 0.268240 0.490402 N\n0.272146 0.761277 0.721621 O\n0.222452 0.276618 0.265563 O\n0.454264 0.732720 0.510583 O\n0.008189 0.458201 0.235535 O\n0.226033 0.448539 0.987348 O\n0.956096 0.723733 0.461209 O\n0.735009 0.009017 0.959076 O\n0.449368 0.492144 0.724147 O\n",
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"formula_full": "Ti16 N16 O8",
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{
"id": "mp-1206831",
"created_at": "2022-09-04T14:39:23.150746Z",
"structure_string": "Lu3 Ga5 Co1\n1.0\n3.401975 -5.892394 0.000000\n3.401975 5.892394 0.000000\n0.000000 0.000000 4.171966\nLu Ga Co\n3 5 1\ndirect\n0.591781 0.000000 0.000000 Lu\n0.000000 0.591781 0.000000 Lu\n0.408219 0.408219 0.000000 Lu\n0.231824 0.000000 0.500000 Ga\n0.000000 0.231824 0.500000 Ga\n0.768176 0.768176 0.500000 Ga\n0.333333 0.666667 0.500000 Ga\n0.666667 0.333333 0.500000 Ga\n0.000000 0.000000 0.000000 Co\n",
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"formula_full": "Lu3 Ga5 Co1",
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{
"id": "mp-556786",
"created_at": "2022-09-04T14:39:23.150957Z",
"structure_string": "Li4 Cd4 P4 O16\n1.0\n4.866329 0.000000 0.000000\n0.000000 6.386262 0.000000\n0.000000 0.000000 10.914325\nLi Cd P O\n4 4 4 16\ndirect\n0.012683 0.006777 0.497085 Li\n0.987317 0.506777 0.502915 Li\n0.512683 0.506777 0.002915 Li\n0.487317 0.006777 0.997085 Li\n0.456137 0.251920 0.716015 Cd\n0.543863 0.751920 0.283985 Cd\n0.043863 0.251920 0.216015 Cd\n0.956137 0.751920 0.783985 Cd\n0.104353 0.749060 0.088584 P\n0.895647 0.249060 0.911416 P\n0.604353 0.249060 0.411416 P\n0.395647 0.749060 0.588584 P\n0.773703 0.251537 0.043573 O\n0.788727 0.745977 0.092323 O\n0.226297 0.751537 0.956427 O\n0.733039 0.444290 0.344276 O\n0.288727 0.245977 0.407677 O\n0.233039 0.944290 0.155724 O\n0.273703 0.751537 0.456427 O\n0.266961 0.944290 0.655724 O\n0.760488 0.054539 0.846042 O\n0.711273 0.745977 0.592323 O\n0.239512 0.554539 0.153958 O\n0.726297 0.251537 0.543573 O\n0.766961 0.444290 0.844276 O\n0.260488 0.554539 0.653958 O\n0.211273 0.245977 0.907677 O\n0.739512 0.054539 0.346042 O\n",
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{
"id": "mp-1219646",
"created_at": "2022-09-04T14:39:23.156694Z",
"structure_string": "Sc19 Ru4 Br28\n1.0\n7.993785 -7.894884 0.000000\n7.993785 7.894884 0.000000\n0.196579 0.000000 11.233483\nSc Ru Br\n19 4 28\ndirect\n0.325844 0.118234 0.118234 Sc\n0.118234 0.325844 0.118234 Sc\n0.118234 0.118234 0.325844 Sc\n0.323210 0.885978 0.885978 Sc\n0.115588 0.675740 0.886450 Sc\n0.115588 0.886450 0.675740 Sc\n0.675740 0.886450 0.115588 Sc\n0.886450 0.675740 0.115588 Sc\n0.885978 0.885978 0.323210 Sc\n0.675740 0.115588 0.886450 Sc\n0.885978 0.323210 0.885978 Sc\n0.886450 0.115588 0.675740 Sc\n0.865118 0.865118 0.865118 Sc\n0.866392 0.134177 0.134177 Sc\n0.134177 0.134177 0.866392 Sc\n0.134177 0.866392 0.134177 Sc\n0.379024 0.621243 0.621243 Sc\n0.621243 0.621243 0.379024 Sc\n0.621243 0.379024 0.621243 Sc\n0.098521 0.098521 0.098521 Ru\n0.097969 0.900103 0.900103 Ru\n0.900103 0.900103 0.097969 Ru\n0.900103 0.097969 0.900103 Ru\n0.605648 0.126102 0.126102 Br\n0.126102 0.605648 0.126102 Br\n0.126102 0.126102 0.605648 Br\n0.606935 0.874581 0.874581 Br\n0.122669 0.393527 0.873595 Br\n0.122669 0.873595 0.393527 Br\n0.393527 0.873595 0.122669 Br\n0.873595 0.393527 0.122669 Br\n0.874581 0.874581 0.606935 Br\n0.393527 0.122669 0.873595 Br\n0.874581 0.606935 0.874581 Br\n0.873595 0.122669 0.393527 Br\n0.625186 0.625186 0.625186 Br\n0.632110 0.384545 0.384545 Br\n0.384545 0.384545 0.632110 Br\n0.384545 0.632110 0.384545 Br\n0.111002 0.354558 0.354558 Br\n0.354558 0.111002 0.354558 Br\n0.354558 0.354558 0.111002 Br\n0.132740 0.637793 0.637793 Br\n0.363752 0.868320 0.637145 Br\n0.363752 0.637145 0.868320 Br\n0.868320 0.637145 0.363752 Br\n0.637145 0.868320 0.363752 Br\n0.637793 0.637793 0.132740 Br\n0.868320 0.363752 0.637145 Br\n0.637793 0.132740 0.637793 Br\n0.637145 0.363752 0.868320 Br\n",
"nsites": 51,
"nelements": 3,
"elements": [
"Sc",
"Ru",
"Br"
],
"chemical_system": "Br-Ru-Sc",
"density": 4.093995460608273,
"density_atomic": 0.03596893105522352,
"volume": 1417.890343243704,
"volume_molar": 16.742618096584902,
"formula_full": "Sc19 Ru4 Br28",
"formula_reduced": "Sc19(RuBr7)4",
"formula_anonymous": "A4B19C28",
"energy": -290.66551557,
"energy_per_atom": -5.699323834705883,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -275.71351557,
"band_gap": 0.0362,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.0027959,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.690000Z",
"spacegroup": 160
},
{
"id": "mp-554638",
"created_at": "2022-09-04T14:39:23.182910Z",
"structure_string": "Ca4 Ru4 O14\n1.0\n0.000000 5.149041 5.149041\n5.149041 0.000000 5.149041\n5.149041 5.149041 0.000000\nCa Ru O\n4 4 14\ndirect\n0.625000 0.125000 0.625000 Ca\n0.625000 0.625000 0.125000 Ca\n0.125000 0.625000 0.625000 Ca\n0.625000 0.625000 0.625000 Ca\n0.625000 0.125000 0.125000 Ru\n0.125000 0.625000 0.125000 Ru\n0.125000 0.125000 0.625000 Ru\n0.125000 0.125000 0.125000 Ru\n0.193327 0.193327 0.806673 O\n0.193327 0.806673 0.193327 O\n0.443327 0.056673 0.056673 O\n0.193327 0.806673 0.806673 O\n0.056673 0.443327 0.443327 O\n0.806673 0.806673 0.193327 O\n0.443327 0.443327 0.056673 O\n0.500000 0.500000 0.500000 O\n0.056673 0.056673 0.443327 O\n0.443327 0.056673 0.443327 O\n0.056673 0.443327 0.056673 O\n0.750000 0.750000 0.750000 O\n0.806673 0.193327 0.806673 O\n0.806673 0.193327 0.193327 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ca",
"Ru",
"O"
],
"chemical_system": "Ca-O-Ru",
"density": 4.796095175125239,
"density_atomic": 0.08057747150267021,
"volume": 273.029167951379,
"volume_molar": 7.47372764085857,
"formula_full": "Ca4 Ru4 O14",
"formula_reduced": "Ca2Ru2O7",
"formula_anonymous": "A2B2C7",
"energy": -161.99574637,
"energy_per_atom": -7.363443016818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -152.37774637,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0917198,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.265000Z",
"spacegroup": 227
},
{
"id": "mp-1007857",
"created_at": "2022-09-04T14:39:23.375450Z",
"structure_string": "Ga4\n1.0\n2.058439 -2.331066 0.000000\n2.058439 2.331066 0.000000\n0.000000 0.000000 7.921188\nGa\n4\ndirect\n0.218668 0.781332 0.126871 Ga\n0.781332 0.218668 0.873129 Ga\n0.281332 0.718668 0.626871 Ga\n0.718668 0.281332 0.373129 Ga\n",
"nsites": 4,
"nelements": 1,
"elements": [
"Ga"
],
"chemical_system": "Ga",
"density": 6.092173540777604,
"density_atomic": 0.05261954679171708,
"volume": 76.0173784056545,
"volume_molar": 11.444683824125894,
"formula_full": "Ga4",
"formula_reduced": "Ga",
"formula_anonymous": "A",
"energy": -12.05081059,
"energy_per_atom": -3.0127026475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -12.05081059,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000195,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.125000Z",
"spacegroup": 64
},
{
"id": "mp-1175306",
"created_at": "2022-09-04T14:39:23.095256Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n2.865761 0.000000 0.000000\n1.432880 14.644651 -1.572453\n0.000000 -0.197396 5.300781\nLi Mn Co O\n7 4 1 12\ndirect\n0.420841 0.158319 0.236155 Li\n0.250162 0.499675 0.747005 Li\n0.077422 0.845155 0.269983 Li\n0.921881 0.156239 0.731152 Li\n0.750765 0.498469 0.248849 Li\n0.579213 0.841573 0.765617 Li\n0.499666 0.000669 0.499732 Li\n0.999592 0.000817 0.999067 Mn\n0.834227 0.331544 0.497021 Mn\n0.666753 0.666495 0.003697 Mn\n0.166043 0.667914 0.504633 Mn\n0.333398 0.333203 0.995556 Co\n0.461913 0.076175 0.886091 O\n0.295530 0.408940 0.392167 O\n0.129093 0.741814 0.896344 O\n0.961823 0.076356 0.329870 O\n0.796604 0.406792 0.886584 O\n0.627881 0.744236 0.394841 O\n0.372042 0.255916 0.609496 O\n0.206119 0.587763 0.106280 O\n0.037334 0.925332 0.669806 O\n0.869059 0.261883 0.110900 O\n0.705387 0.589226 0.604798 O\n0.537252 0.925495 0.114355 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.8915216057818975,
"density_atomic": 0.10831594499453295,
"volume": 221.57402588521344,
"volume_molar": 5.55979155266933,
"formula_full": "Li7 Mn4 Co1 O12",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -157.28715753,
"energy_per_atom": -6.55363156375,
"energy_above_hull": null,
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"energy_uncorrected": -140.73315753,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:35.563000Z",
"spacegroup": 8
}
]
}