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{
"id": "mp-1227156",
"created_at": "2022-09-04T14:41:09.899768Z",
"structure_string": "Ca2 Tb2 Mn4 O12\n1.0\n5.372771 0.000000 0.000000\n0.000000 5.553891 0.000000\n0.000000 0.000000 7.585516\nCa Tb Mn O\n2 2 4 12\ndirect\n0.489791 0.199165 0.500000 Ca\n0.989791 0.800835 0.000000 Ca\n0.015558 0.689327 0.500000 Tb\n0.515558 0.310673 0.000000 Tb\n0.000434 0.246326 0.750024 Mn\n0.500434 0.753674 0.250024 Mn\n0.000434 0.246326 0.249976 Mn\n0.500434 0.753674 0.749976 Mn\n0.198803 0.949460 0.701560 O\n0.291480 0.459503 0.296204 O\n0.791480 0.540497 0.203796 O\n0.698803 0.050540 0.798440 O\n0.791480 0.540497 0.796204 O\n0.698803 0.050540 0.201560 O\n0.198803 0.949460 0.298440 O\n0.291480 0.459503 0.703796 O\n0.597827 0.774672 0.500000 O\n0.915391 0.280047 0.500000 O\n0.415391 0.719953 0.000000 O\n0.097827 0.225328 0.000000 O\n",
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{
"id": "mp-1173985",
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"structure_string": "Li6 Mn2 Co2 O10\n1.0\n4.874807 -0.176082 0.983549\n2.367861 7.121477 -2.121130\n-0.165059 -0.242310 5.138525\nLi Mn Co O\n6 2 2 10\ndirect\n0.300000 0.900000 0.400000 Li\n0.696757 0.111740 0.600807 Li\n0.091123 0.309149 0.814023 Li\n0.508877 0.490851 0.985977 Li\n0.903243 0.688260 0.199193 Li\n0.800000 0.400000 0.400000 Li\n0.998723 0.002328 0.001389 Mn\n0.601277 0.797672 0.798611 Mn\n0.393139 0.213079 0.211852 Co\n0.206861 0.586921 0.588148 Co\n0.256687 0.765164 0.987590 O\n0.667170 0.946432 0.167592 O\n0.064438 0.136343 0.357606 O\n0.429095 0.348881 0.592110 O\n0.845577 0.571867 0.799486 O\n0.343313 0.034836 0.812410 O\n0.754423 0.228133 0.000514 O\n0.170905 0.451119 0.207890 O\n0.535562 0.663657 0.442394 O\n0.932830 0.853568 0.632408 O\n",
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"spacegroup": 2
},
{
"id": "mp-1235563",
"created_at": "2022-09-04T14:41:09.181253Z",
"structure_string": "Li1 Eu1 Tc1 O3\n1.0\n4.207206 0.316071 0.316587\n0.316071 4.207206 0.316587\n0.316563 0.316563 4.208337\nLi Eu Tc O\n1 1 1 3\ndirect\n0.238221 0.238221 0.238423 Li\n0.902611 0.902611 0.902587 Eu\n0.526310 0.526310 0.526146 Tc\n0.521287 0.521287 0.023365 O\n0.521390 0.023517 0.521408 O\n0.023517 0.521390 0.521408 O\n",
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{
"id": "mp-20968",
"created_at": "2022-09-04T14:41:09.516019Z",
"structure_string": "K4 Fe4 S8 O32\n1.0\n6.993811 4.445749 0.698740\n-2.808633 4.403636 8.024876\n2.795275 -4.412127 8.024876\nK Fe S O\n4 4 8 32\ndirect\n0.000000 0.249999 0.250001 K\n0.000000 0.749999 0.750001 K\n0.500000 0.000001 0.499999 K\n0.500000 0.500001 0.000000 K\n0.000001 0.500006 0.499994 Fe\n0.500000 0.249994 0.750005 Fe\n0.999999 0.000007 0.999994 Fe\n0.499999 0.749994 0.250006 Fe\n0.631795 0.101134 0.101154 S\n0.631795 0.601134 0.601153 S\n0.131795 0.851154 0.351135 S\n0.131796 0.351153 0.851134 S\n0.368205 0.398847 0.398866 S\n0.368205 0.898846 0.898866 S\n0.868205 0.148866 0.648847 S\n0.868205 0.648865 0.148846 S\n0.235467 0.467069 0.467049 O\n0.235464 0.967064 0.967052 O\n0.735467 0.217049 0.717069 O\n0.735464 0.717052 0.217064 O\n0.764536 0.032948 0.032936 O\n0.764533 0.532951 0.532931 O\n0.264536 0.782936 0.282948 O\n0.264533 0.282931 0.782951 O\n0.313030 0.315052 0.315050 O\n0.313029 0.815053 0.815051 O\n0.813030 0.065049 0.565052 O\n0.813029 0.565051 0.065053 O\n0.686971 0.184949 0.184947 O\n0.686970 0.684951 0.684948 O\n0.186971 0.934947 0.434949 O\n0.186970 0.434948 0.934951 O\n0.471318 0.526088 0.293425 O\n0.471321 0.026082 0.793424 O\n0.971326 0.276068 0.543421 O\n0.971323 0.776070 0.043422 O\n0.528679 0.206576 0.973918 O\n0.528682 0.706575 0.473912 O\n0.028677 0.956578 0.223930 O\n0.028674 0.456579 0.723932 O\n0.528677 0.973930 0.206578 O\n0.528674 0.473932 0.706579 O\n0.028679 0.723918 0.456576 O\n0.028682 0.223912 0.956575 O\n0.471326 0.293421 0.526068 O\n0.471323 0.793422 0.026070 O\n0.971318 0.043425 0.776088 O\n0.971321 0.543424 0.276082 O\n",
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"elements": [
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"volume": 694.7660542997814,
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"formula_full": "K4 Fe4 S8 O32",
"formula_reduced": "KFe(SO4)2",
"formula_anonymous": "ABC2D8",
"energy": -325.52455633,
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{
"id": "mp-1064529",
"created_at": "2022-09-04T14:41:09.949449Z",
"structure_string": "Rb2 N2\n1.0\n4.170418 0.000000 0.000000\n0.000000 4.638791 0.000000\n0.000000 0.000000 5.992934\nRb N\n2 2\ndirect\n0.500000 0.227593 0.500000 Rb\n0.000000 0.772407 0.000000 Rb\n0.500000 0.277668 0.000000 N\n0.000000 0.722332 0.500000 N\n",
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{
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"created_at": "2022-09-04T14:41:09.956328Z",
"structure_string": "Mg14 Cr1 C1 O16\n1.0\n8.454112 0.000000 0.000000\n0.000000 8.737375 0.000000\n0.000000 0.000000 4.208503\nMg Cr C O\n14 1 1 16\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.257247 0.500000 Mg\n0.000000 0.742753 0.500000 Mg\n0.500000 0.251567 0.500000 Mg\n0.500000 0.748433 0.500000 Mg\n0.250727 0.000000 0.500000 Mg\n0.245910 0.500000 0.500000 Mg\n0.749273 0.000000 0.500000 Mg\n0.754090 0.500000 0.500000 Mg\n0.245720 0.255478 0.000000 Mg\n0.245720 0.744522 0.000000 Mg\n0.754280 0.255478 0.000000 Mg\n0.754280 0.744522 0.000000 Mg\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.000000 C\n0.246561 0.000000 0.000000 O\n0.255297 0.500000 0.000000 O\n0.753439 0.000000 0.000000 O\n0.744703 0.500000 0.000000 O\n0.248495 0.250467 0.500000 O\n0.248495 0.749533 0.500000 O\n0.751505 0.250467 0.500000 O\n0.751505 0.749533 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.225156 0.000000 O\n0.000000 0.774844 0.000000 O\n0.500000 0.247604 0.000000 O\n0.500000 0.752396 0.000000 O\n",
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"formula_full": "Mg14 Cr1 C1 O16",
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"spacegroup": 47
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{
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"created_at": "2022-09-04T14:41:09.187172Z",
"structure_string": "V4 P2 O10\n1.0\n5.093228 0.001172 -2.022370\n-0.805018 5.028267 -2.026065\n-0.819414 5.005721 5.348414\nV P O\n4 2 10\ndirect\n0.500001 0.000000 0.000002 V\n0.500001 0.499997 0.000002 V\n0.000002 0.000000 0.499999 V\n0.499998 0.000002 0.500000 V\n0.873069 0.373109 0.750034 P\n0.126930 0.626892 0.249964 P\n0.384696 0.884827 0.750005 O\n0.615304 0.115170 0.249998 O\n0.194829 0.322448 0.381599 O\n0.822589 0.694787 0.118281 O\n0.294154 0.697302 0.113439 O\n0.805169 0.677555 0.618399 O\n0.197366 0.793947 0.386580 O\n0.705848 0.302696 0.886564 O\n0.177412 0.305213 0.881717 O\n0.802632 0.206055 0.613417 O\n",
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{
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"structure_string": "K3 W1\n1.0\n0.000000 4.511300 4.511300\n4.511300 0.000000 4.511300\n4.511300 4.511300 0.000000\nK W\n3 1\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 W\n",
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{
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"formula_full": "K1 La1 Hf1 Cr1 O6",
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{
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{
"id": "mp-1174064",
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"structure_string": "Li6 Mn2 Co2 O10\n1.0\n1.459899 4.900014 0.000000\n-1.459899 4.900014 0.000000\n0.000000 2.535912 12.496140\nLi Mn Co O\n6 2 2 10\ndirect\n0.797871 0.797871 0.911711 Li\n0.202129 0.202129 0.088289 Li\n0.597420 0.597420 0.301768 Li\n0.000000 0.000000 0.500000 Li\n0.402580 0.402580 0.698232 Li\n0.500000 0.500000 0.000000 Li\n0.101283 0.101283 0.805260 Mn\n0.898717 0.898717 0.194740 Mn\n0.302258 0.302258 0.401669 Co\n0.697742 0.697742 0.598331 Co\n0.151708 0.151708 0.935510 O\n0.529290 0.529290 0.159193 O\n0.938992 0.938992 0.348220 O\n0.341000 0.341000 0.549168 O\n0.734884 0.734884 0.748428 O\n0.470710 0.470710 0.840807 O\n0.848292 0.848292 0.064490 O\n0.265116 0.265116 0.251572 O\n0.659000 0.659000 0.450832 O\n0.061008 0.061008 0.651780 O\n",
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.0277004,
"band_gap": 0.4277000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0001823,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.254000Z",
"spacegroup": 12
},
{
"id": "mp-1642087",
"created_at": "2022-09-04T14:41:10.268151Z",
"structure_string": "Li8 Cr2 Te2 W4 O24\n1.0\n0.001146 2.945106 -4.266862\n1.207150 12.459054 8.542826\n5.494980 -0.004324 -0.004085\nLi Cr Te W O\n8 2 2 4 24\ndirect\n0.008203 0.634882 0.598415 Li\n0.004140 0.131735 0.569653 Li\n0.493318 0.897410 0.034639 Li\n0.498114 0.405671 0.065885 Li\n0.996164 0.404168 0.581517 Li\n0.992265 0.902043 0.601241 Li\n0.505646 0.098975 0.931774 Li\n0.503678 0.616913 0.002774 Li\n0.005368 0.999663 0.010498 Cr\n0.000069 0.500153 0.001760 Cr\n0.504585 0.753356 0.518451 Te\n0.496504 0.251923 0.502187 Te\n0.994945 0.250041 0.007447 W\n0.991854 0.750050 0.014986 W\n0.497885 0.000362 0.497100 W\n0.511623 0.502695 0.497751 W\n0.311910 0.712442 0.818907 O\n0.299781 0.214460 0.800024 O\n0.124503 0.871059 0.990354 O\n0.116018 0.366828 0.989185 O\n0.323057 0.030014 0.196950 O\n0.319223 0.520370 0.193067 O\n0.139350 0.708879 0.306026 O\n0.190055 0.215759 0.310086 O\n0.803053 0.973417 0.321198 O\n0.795489 0.463880 0.303389 O\n0.362285 0.884209 0.510377 O\n0.367210 0.369332 0.487833 O\n0.626456 0.132408 0.510125 O\n0.638559 0.617945 0.493559 O\n0.208452 0.032982 0.697916 O\n0.203091 0.521192 0.682935 O\n0.806666 0.281822 0.689788 O\n0.834672 0.782206 0.668072 O\n0.696503 0.978720 0.800541 O\n0.696179 0.464432 0.791466 O\n0.888097 0.130654 0.997601 O\n0.878945 0.627861 0.962536 O\n0.685991 0.282130 0.191689 O\n0.680104 0.788162 0.135101 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Li",
"Cr",
"Te",
"W",
"O"
],
"chemical_system": "Cr-Li-O-Te-W",
"density": 5.918530559744619,
"density_atomic": 0.09293532033752627,
"volume": 430.4068663531408,
"volume_molar": 6.4799268331228035,
"formula_full": "Li8 Cr2 Te2 W4 O24",
"formula_reduced": "Li4CrTe(WO6)2",
"formula_anonymous": "ABC2D4E12",
"energy": -297.36656327,
"energy_per_atom": -7.43416408175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -259.12856327,
"band_gap": 0.3959000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9243479,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.459000Z",
"spacegroup": 1
}
]
}