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{
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{
"id": "mp-1226425",
"created_at": "2022-09-04T14:48:12.946914Z",
"structure_string": "Cr3 Fe3 Ge1 As2\n1.0\n3.006500 -5.207411 0.000000\n3.006500 5.207411 0.000000\n0.000000 0.000000 3.768564\nCr Fe Ge As\n3 3 1 2\ndirect\n0.420722 0.420722 0.500000 Cr\n0.579278 0.000000 0.500000 Cr\n0.000000 0.579278 0.500000 Cr\n0.754827 0.754827 0.000000 Fe\n0.245173 0.000000 0.000000 Fe\n0.000000 0.245173 0.000000 Fe\n0.000000 0.000000 0.500000 Ge\n0.666667 0.333333 0.000000 As\n0.333333 0.666667 0.000000 As\n",
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{
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"structure_string": "Ca2 Tm2 Mn4 O12\n1.0\n5.312668 0.000000 0.000000\n0.000000 5.551916 0.000000\n0.000000 0.000000 7.543149\nCa Tm Mn O\n2 2 4 12\ndirect\n0.511391 0.194679 0.500000 Ca\n0.011391 0.805321 0.000000 Ca\n0.981013 0.680348 0.500000 Tm\n0.481013 0.319652 0.000000 Tm\n0.499391 0.754854 0.749774 Mn\n0.999391 0.245146 0.249774 Mn\n0.499391 0.754854 0.250226 Mn\n0.999391 0.245146 0.750226 Mn\n0.389047 0.778332 0.500000 O\n0.087208 0.286628 0.500000 O\n0.587208 0.713372 0.000000 O\n0.889047 0.221668 0.000000 O\n0.707124 0.459557 0.701462 O\n0.809155 0.942193 0.302980 O\n0.309155 0.057807 0.197020 O\n0.207124 0.540443 0.798538 O\n0.309155 0.057807 0.802980 O\n0.207124 0.540443 0.201462 O\n0.707124 0.459557 0.298538 O\n0.809155 0.942193 0.697020 O\n",
"nsites": 20,
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"volume": 222.48884928493553,
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"formula_full": "Ca2 Tm2 Mn4 O12",
"formula_reduced": "CaTmMn2O6",
"formula_anonymous": "ABC2D6",
"energy": -164.89325894,
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"updated_at": "2021-11-28T01:38:47.510000Z",
"spacegroup": 31
},
{
"id": "mp-690555",
"created_at": "2022-09-04T14:48:13.048480Z",
"structure_string": "V4 N2 O2\n1.0\n-2.186458 2.186458 4.398993\n2.186458 -2.186458 4.398993\n2.186458 2.186458 -4.398993\nV N O\n4 2 2\ndirect\n0.760783 0.760783 0.000000 V\n0.989217 0.489217 0.500000 V\n0.510783 0.010783 0.500000 V\n0.239217 0.239217 0.000000 V\n0.000000 0.000000 0.000000 N\n0.750000 0.250000 0.500000 N\n0.500000 0.500000 0.000000 O\n0.250000 0.750000 0.500000 O\n",
"nsites": 8,
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"elements": [
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],
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"density": 5.207058500287962,
"density_atomic": 0.09510305019937247,
"volume": 84.11927885834294,
"volume_molar": 6.332226723932916,
"formula_full": "V4 N2 O2",
"formula_reduced": "V2NO",
"formula_anonymous": "ABC2",
"energy": -73.05703293,
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"updated_at": "2021-11-28T01:38:39.654000Z",
"spacegroup": 141
},
{
"id": "mp-1197630",
"created_at": "2022-09-04T14:48:12.976311Z",
"structure_string": "Nd2 S6 N6 O24\n1.0\n7.999698 -5.223418 0.000000\n7.999698 5.223418 0.000000\n4.589057 0.000000 8.379726\nNd S N O\n2 6 6 24\ndirect\n0.706356 0.706356 0.706356 Nd\n0.293644 0.293644 0.293644 Nd\n0.037407 0.769766 0.765824 S\n0.769766 0.765824 0.037407 S\n0.765824 0.037407 0.769766 S\n0.962593 0.234176 0.230234 S\n0.230234 0.962593 0.234176 S\n0.234176 0.230234 0.962593 S\n0.962111 0.705081 0.958518 N\n0.705081 0.958518 0.962111 N\n0.958518 0.962111 0.705081 N\n0.037889 0.041482 0.294919 N\n0.294919 0.037889 0.041482 N\n0.041482 0.294919 0.037889 N\n0.983878 0.696249 0.694512 O\n0.696249 0.694512 0.983878 O\n0.694512 0.983878 0.696249 O\n0.016122 0.305488 0.303751 O\n0.303751 0.016122 0.305488 O\n0.305488 0.303751 0.016122 O\n0.204761 0.738143 0.733103 O\n0.738143 0.733103 0.204761 O\n0.733103 0.204761 0.738143 O\n0.795239 0.266897 0.261857 O\n0.261857 0.795239 0.266897 O\n0.266897 0.261857 0.795239 O\n0.529924 0.762180 0.542283 O\n0.762180 0.542283 0.529924 O\n0.542283 0.529924 0.762180 O\n0.470076 0.457717 0.237820 O\n0.237820 0.470076 0.457717 O\n0.457717 0.237820 0.470076 O\n0.435108 0.846652 0.747721 O\n0.846652 0.747721 0.435108 O\n0.747721 0.435108 0.846652 O\n0.564892 0.252279 0.153348 O\n0.153348 0.564892 0.252279 O\n0.252279 0.153348 0.564892 O\n",
"nsites": 38,
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"elements": [
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"N",
"O"
],
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"density": 2.249993508952707,
"density_atomic": 0.054261951550407896,
"volume": 700.3065484052673,
"volume_molar": 11.098275288542824,
"formula_full": "Nd2 S6 N6 O24",
"formula_reduced": "NdS3(NO4)3",
"formula_anonymous": "AB3C3D12",
"energy": -219.73929728,
"energy_per_atom": -5.782613086315789,
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"updated_at": "2021-11-28T01:38:28.514000Z",
"spacegroup": 155
},
{
"id": "mp-1235291",
"created_at": "2022-09-04T14:48:12.986323Z",
"structure_string": "Li1 Au4 Se4 Cl4 O12\n1.0\n4.734723 -0.189416 0.155844\n0.012385 10.003321 1.502878\n0.171336 -0.165094 10.918705\nLi Au Se Cl O\n1 4 4 4 12\ndirect\n0.430696 0.473942 0.007948 Li\n0.007217 0.591551 0.176311 Au\n0.000038 0.999252 0.997642 Au\n0.976678 0.408075 0.822803 Au\n0.996809 0.001885 0.497226 Au\n0.724319 0.868703 0.266998 Se\n0.140738 0.720253 0.884224 Se\n0.853802 0.273854 0.115496 Se\n0.266797 0.133600 0.728821 Se\n0.331565 0.489396 0.676446 Cl\n0.656400 0.511357 0.324092 Cl\n0.268169 0.196922 0.441694 Cl\n0.722676 0.807741 0.551964 Cl\n0.661280 0.957555 0.123578 O\n0.694513 0.337008 0.978202 O\n0.020167 0.779097 0.230429 O\n0.110527 0.176519 0.061352 O\n0.102488 0.404209 0.127238 O\n0.887811 0.821894 0.935803 O\n0.295224 0.655293 0.022866 O\n0.968458 0.220550 0.767667 O\n0.921000 0.001058 0.316667 O\n0.885084 0.593921 0.871819 O\n0.336358 0.044078 0.871113 O\n0.074519 0.001036 0.677793 O\n",
"nsites": 25,
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"elements": [
"Li",
"Au",
"Se",
"Cl",
"O"
],
"chemical_system": "Au-Cl-Li-O-Se",
"density": 4.630207195049667,
"density_atomic": 0.048260097980207924,
"volume": 518.0263001176006,
"volume_molar": 12.478509186760782,
"formula_full": "Li1 Au4 Se4 Cl4 O12",
"formula_reduced": "LiAu4Se4(ClO3)4",
"formula_anonymous": "AB4C4D4E12",
"energy": -120.33806939,
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"updated_at": "2021-11-28T01:38:33.091000Z",
"spacegroup": 1
},
{
"id": "mp-568055",
"created_at": "2022-09-04T14:48:12.987822Z",
"structure_string": "Nd1 P2 Ru2\n1.0\n-2.039472 2.039472 4.995666\n2.039472 -2.039472 4.995666\n2.039472 2.039472 -4.995666\nNd P Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.368941 0.368941 0.000000 P\n0.631059 0.631059 0.000000 P\n0.250000 0.750000 0.500000 Ru\n0.750000 0.250000 0.500000 Ru\n",
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"elements": [
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],
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"density": 8.157761411702014,
"density_atomic": 0.060156301023120654,
"volume": 83.11681261915164,
"volume_molar": 10.010822902301511,
"formula_full": "Nd1 P2 Ru2",
"formula_reduced": "Nd(PRu)2",
"formula_anonymous": "AB2C2",
"energy": -39.21660811,
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"updated_at": "2021-11-28T01:38:36.227000Z",
"spacegroup": 139
},
{
"id": "mp-757244",
"created_at": "2022-09-04T14:48:12.995973Z",
"structure_string": "Mn4 Cd36 O40\n1.0\n0.001437 4.753004 4.756575\n-4.768235 2.374299 -7.134122\n-14.297625 -7.126589 11.884226\nMn Cd O\n4 36 40\ndirect\n0.000114 0.499600 0.499816 Mn\n0.499800 0.249840 0.749894 Mn\n0.000596 0.000865 0.000008 Mn\n0.499824 0.749853 0.250211 Mn\n0.500031 0.499953 0.499954 Cd\n0.500016 0.000110 0.999984 Cd\n0.999964 0.749989 0.249998 Cd\n0.000025 0.249825 0.749973 Cd\n0.798538 0.200003 0.599836 Cd\n0.798667 0.700186 0.099889 Cd\n0.298616 0.450123 0.349967 Cd\n0.298791 0.950349 0.849947 Cd\n0.201355 0.799915 0.400168 Cd\n0.201212 0.299745 0.900199 Cd\n0.701393 0.049873 0.150092 Cd\n0.701175 0.549761 0.650054 Cd\n0.303496 0.203070 0.599373 Cd\n0.303470 0.703076 0.099392 Cd\n0.803376 0.453186 0.349466 Cd\n0.803477 0.953412 0.849510 Cd\n0.696504 0.796875 0.400639 Cd\n0.696391 0.296671 0.900639 Cd\n0.196578 0.046773 0.150542 Cd\n0.196674 0.546765 0.650556 Cd\n0.900406 0.848750 0.549804 Cd\n0.900429 0.348590 0.049834 Cd\n0.400412 0.098708 0.299939 Cd\n0.400299 0.598731 0.799884 Cd\n0.099673 0.151317 0.450139 Cd\n0.099731 0.651366 0.950221 Cd\n0.599669 0.401214 0.200104 Cd\n0.599643 0.901443 0.700054 Cd\n0.601541 0.150028 0.448906 Cd\n0.601467 0.650116 0.948980 Cd\n0.101560 0.399927 0.198806 Cd\n0.101867 0.900179 0.698790 Cd\n0.398476 0.850021 0.551045 Cd\n0.398245 0.349845 0.051068 Cd\n0.898247 0.100011 0.301203 Cd\n0.898427 0.600041 0.801153 Cd\n0.951333 0.050269 0.648955 O\n0.951175 0.550224 0.149128 O\n0.451517 0.300495 0.398896 O\n0.451391 0.800426 0.898975 O\n0.048636 0.949687 0.350969 O\n0.048730 0.449787 0.850937 O\n0.548493 0.199505 0.101145 O\n0.548654 0.699569 0.600965 O\n0.451765 0.057418 0.653101 O\n0.451697 0.557404 0.153290 O\n0.951905 0.307846 0.403191 O\n0.951907 0.807853 0.903262 O\n0.548237 0.942490 0.346808 O\n0.548253 0.442574 0.846753 O\n0.048087 0.192209 0.096884 O\n0.048130 0.692150 0.596702 O\n0.144294 0.355753 0.549030 O\n0.144360 0.855657 0.049283 O\n0.643615 0.606569 0.298591 O\n0.643840 0.106293 0.798574 O\n0.855831 0.644094 0.450870 O\n0.855683 0.144430 0.950931 O\n0.356261 0.893471 0.201504 O\n0.356054 0.393679 0.701234 O\n0.664703 0.356592 0.547328 O\n0.664182 0.856438 0.047550 O\n0.167175 0.607714 0.297053 O\n0.166722 0.107470 0.797066 O\n0.335288 0.643277 0.452533 O\n0.335886 0.143658 0.952549 O\n0.832753 0.892319 0.203071 O\n0.833283 0.392534 0.702860 O\n0.253066 0.003492 0.500432 O\n0.252974 0.503459 0.000548 O\n0.753372 0.253935 0.250661 O\n0.753342 0.753807 0.750545 O\n0.746991 0.996479 0.499415 O\n0.746997 0.496619 0.999561 O\n0.246575 0.246100 0.249446 O\n0.246670 0.746148 0.749364 O\n",
"nsites": 80,
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],
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"density": 7.563419218609644,
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"volume": 1077.221141208308,
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"formula_full": "Mn4 Cd36 O40",
"formula_reduced": "MnCd9O10",
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"energy": -381.34007684,
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"updated_at": "2021-11-28T01:38:41.620000Z",
"spacegroup": 2
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{
"id": "mp-20752",
"created_at": "2022-09-04T14:48:12.998623Z",
"structure_string": "Ce1 Sn6 Ru4\n1.0\n-3.468173 3.468173 4.941789\n3.468173 -3.468173 4.941789\n3.468173 3.468173 -4.941789\nCe Sn Ru\n1 6 4\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.000000 0.500000 Sn\n0.530173 0.879664 0.000000 Sn\n0.120336 0.120336 0.650508 Sn\n0.469827 0.469827 0.349492 Sn\n0.879664 0.530173 0.000000 Sn\n0.000000 0.500000 0.500000 Sn\n0.599507 0.247370 0.000000 Ru\n0.247370 0.599507 0.000000 Ru\n0.400493 0.400493 0.647862 Ru\n0.752630 0.752630 0.352138 Ru\n",
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"volume": 237.76377937932,
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"formula_full": "Ce1 Sn6 Ru4",
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"formula_anonymous": "AB4C6",
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{
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"structure_string": "Al2 H6\n1.0\n4.153225 -2.234409 0.000000\n4.153225 2.234409 0.000000\n2.951128 0.000000 3.678683\nAl H\n2 6\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.750000 0.378592 0.121408 H\n0.121408 0.750000 0.378592 H\n0.621408 0.878592 0.250000 H\n0.878592 0.250000 0.621408 H\n0.250000 0.621408 0.878592 H\n0.378592 0.121408 0.750000 H\n",
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{
"id": "mp-770408",
"created_at": "2022-09-04T14:48:13.010548Z",
"structure_string": "Rb12 Ti4 O14\n1.0\n9.755847 0.000000 0.000000\n0.000000 6.915476 0.000000\n0.000000 6.495083 9.871554\nRb Ti O\n12 4 14\ndirect\n0.784434 0.604910 0.278031 Rb\n0.648582 0.965916 0.918770 Rb\n0.526245 0.205617 0.546402 Rb\n0.026245 0.794383 0.953598 Rb\n0.284434 0.395090 0.221969 Rb\n0.148582 0.034084 0.581230 Rb\n0.851418 0.965916 0.418770 Rb\n0.715566 0.604910 0.778031 Rb\n0.973755 0.205617 0.046402 Rb\n0.473755 0.794383 0.453598 Rb\n0.351418 0.034084 0.081230 Rb\n0.215566 0.395090 0.721969 Rb\n0.861835 0.320742 0.628929 Ti\n0.361835 0.679258 0.871071 Ti\n0.638165 0.320742 0.128929 Ti\n0.138165 0.679258 0.371071 Ti\n0.000000 0.500000 0.500000 O\n0.089644 0.747665 0.204037 O\n0.291128 0.498449 0.428460 O\n0.334030 0.944115 0.867616 O\n0.834030 0.055885 0.632384 O\n0.791128 0.501551 0.071540 O\n0.589644 0.252335 0.295963 O\n0.500000 0.500000 0.000000 O\n0.410356 0.747665 0.704037 O\n0.208872 0.498449 0.928460 O\n0.165970 0.944115 0.367616 O\n0.665970 0.055885 0.132384 O\n0.708872 0.501551 0.571540 O\n0.910356 0.252335 0.795963 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
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"Ti",
"O"
],
"chemical_system": "O-Rb-Ti",
"density": 3.593044155211269,
"density_atomic": 0.04504521560817685,
"volume": 665.9974781995325,
"volume_molar": 13.369101865075386,
"formula_full": "Rb12 Ti4 O14",
"formula_reduced": "Rb6Ti2O7",
"formula_anonymous": "A2B6C7",
"energy": -187.89553231,
"energy_per_atom": -6.263184410333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.27753231,
"band_gap": 3.7558,
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"is_magnetic": false,
"total_magnetization": 0.0005579,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.909000Z",
"spacegroup": 14
},
{
"id": "mp-1025390",
"created_at": "2022-09-04T14:48:13.013527Z",
"structure_string": "La2 Si4 Ag2\n1.0\n2.181041 -8.829628 0.000000\n2.181041 8.829628 0.000000\n0.000000 0.000000 4.283784\nLa Si Ag\n2 4 2\ndirect\n0.598091 0.401909 0.250000 La\n0.401909 0.598091 0.750000 La\n0.967345 0.032655 0.250000 Si\n0.032655 0.967345 0.750000 Si\n0.834484 0.165516 0.250000 Si\n0.165516 0.834484 0.750000 Si\n0.251944 0.748056 0.250000 Ag\n0.748056 0.251944 0.750000 Ag\n",
"nsites": 8,
"nelements": 3,
"elements": [
"La",
"Si",
"Ag"
],
"chemical_system": "Ag-La-Si",
"density": 6.09787633410253,
"density_atomic": 0.04848709783701249,
"volume": 164.9923455285299,
"volume_molar": 12.420089113692047,
"formula_full": "La2 Si4 Ag2",
"formula_reduced": "LaSi2Ag",
"formula_anonymous": "ABC2",
"energy": -41.65079293,
"energy_per_atom": -5.20634911625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.65079293,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.00076,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:33.230000Z",
"spacegroup": 63
},
{
"id": "mp-778246",
"created_at": "2022-09-04T14:48:13.015184Z",
"structure_string": "Li4 Mn4 P6 O24\n1.0\n4.343832 7.421385 0.000000\n-4.343832 7.421385 0.000000\n0.000000 5.188258 7.108392\nLi Mn P O\n4 4 6 24\ndirect\n0.325755 0.174254 0.552904 Li\n0.825746 0.674245 0.947096 Li\n0.174254 0.325755 0.052904 Li\n0.674245 0.825746 0.447096 Li\n0.861436 0.359614 0.855475 Mn\n0.640386 0.138564 0.644525 Mn\n0.359614 0.861436 0.355475 Mn\n0.138564 0.640386 0.144525 Mn\n0.532752 0.467248 0.250000 P\n0.467248 0.532752 0.750000 P\n0.248118 0.039539 0.963912 P\n0.960461 0.751882 0.536088 P\n0.039539 0.248118 0.463912 P\n0.751882 0.960461 0.036088 P\n0.488268 0.361272 0.718813 O\n0.867983 0.204590 0.504183 O\n0.720737 0.455824 0.078676 O\n0.707396 0.967921 0.883145 O\n0.361272 0.488268 0.218813 O\n0.544176 0.279263 0.421324 O\n0.082024 0.229685 0.942905 O\n0.414510 0.057198 0.769980 O\n0.770315 0.917976 0.557095 O\n0.032079 0.292604 0.616855 O\n0.057198 0.414510 0.269980 O\n0.795410 0.132017 0.995817 O\n0.204590 0.867983 0.004183 O\n0.942802 0.585490 0.730020 O\n0.967921 0.707396 0.383145 O\n0.229685 0.082024 0.442905 O\n0.585490 0.942802 0.230020 O\n0.917976 0.770315 0.057095 O\n0.455824 0.720737 0.578676 O\n0.638728 0.511732 0.781187 O\n0.292604 0.032079 0.116855 O\n0.279263 0.544176 0.921324 O\n0.132017 0.795410 0.495817 O\n0.511732 0.638728 0.281187 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
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"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.961384615150517,
"density_atomic": 0.08291330923856659,
"volume": 458.3100149900246,
"volume_molar": 7.263177426283259,
"formula_full": "Li4 Mn4 P6 O24",
"formula_reduced": "Li2Mn2(PO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -288.82985865,
"energy_per_atom": -7.600785753947369,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -265.66985865,
"band_gap": 0.0,
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"total_magnetization": 13.9996481,
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"updated_at": "2021-11-28T01:38:42.281000Z",
"spacegroup": 15
}
]
}