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{
"id": "mp-754205",
"created_at": "2022-09-04T14:41:37.236911Z",
"structure_string": "Cr2 Fe4 O10\n1.0\n2.559616 5.077231 0.000000\n-2.559616 5.077231 0.000000\n0.000000 2.616391 6.564379\nCr Fe O\n2 4 10\ndirect\n0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.636971 0.626116 0.775402 Fe\n0.626116 0.636971 0.275402 Fe\n0.373884 0.363029 0.724598 Fe\n0.363029 0.373884 0.224598 Fe\n0.672119 0.965321 0.646741 O\n0.965321 0.672119 0.146741 O\n0.746747 0.417264 0.550285 O\n0.185821 0.814179 0.750000 O\n0.582736 0.253253 0.949715 O\n0.417264 0.746747 0.050285 O\n0.814179 0.185821 0.250000 O\n0.253253 0.582736 0.449715 O\n0.034679 0.327881 0.853259 O\n0.327881 0.034679 0.353259 O\n",
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{
"id": "mp-754206",
"created_at": "2022-09-04T14:46:15.058771Z",
"structure_string": "Li2 Bi6 Cl4 O8\n1.0\n2.755340 -6.217502 0.000000\n2.755340 6.217502 0.000000\n0.000000 0.000000 10.977518\nLi Bi Cl O\n2 6 4 8\ndirect\n0.211590 0.788410 0.750000 Li\n0.788410 0.211590 0.250000 Li\n0.342830 0.657170 0.006360 Bi\n0.854398 0.145602 0.750000 Bi\n0.145602 0.854398 0.250000 Bi\n0.657170 0.342830 0.993640 Bi\n0.342830 0.657170 0.493640 Bi\n0.657170 0.342830 0.506360 Bi\n0.486363 0.513637 0.750000 Cl\n0.513637 0.486363 0.250000 Cl\n0.000000 0.000000 0.000000 Cl\n0.000000 0.000000 0.500000 Cl\n0.003942 0.488498 0.876304 O\n0.996058 0.511502 0.123696 O\n0.511502 0.996058 0.876304 O\n0.488498 0.003942 0.123696 O\n0.996058 0.511502 0.376304 O\n0.003942 0.488498 0.623696 O\n0.488498 0.003942 0.376304 O\n0.511502 0.996058 0.623696 O\n",
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"elements": [
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"formula_full": "Li2 Bi6 Cl4 O8",
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"updated_at": "2021-11-28T01:37:32.610000Z",
"spacegroup": 63
},
{
"id": "mp-754207",
"created_at": "2022-09-04T14:39:38.619903Z",
"structure_string": "Tb4 Mn4 O14\n1.0\n0.000000 5.034356 5.034356\n5.034356 0.000000 5.034356\n5.034356 5.034356 0.000000\nTb Mn O\n4 4 14\ndirect\n0.125000 0.625000 0.125000 Tb\n0.125000 0.125000 0.625000 Tb\n0.625000 0.125000 0.125000 Tb\n0.125000 0.125000 0.125000 Tb\n0.625000 0.625000 0.625000 Mn\n0.125000 0.625000 0.625000 Mn\n0.625000 0.625000 0.125000 Mn\n0.625000 0.125000 0.625000 Mn\n0.295673 0.704327 0.704327 O\n0.545673 0.954327 0.954327 O\n0.704327 0.704327 0.295673 O\n0.295673 0.295673 0.704327 O\n0.000000 0.000000 0.000000 O\n0.295673 0.704327 0.295673 O\n0.704327 0.295673 0.704327 O\n0.954327 0.545673 0.954327 O\n0.545673 0.545673 0.954327 O\n0.954327 0.954327 0.545673 O\n0.250000 0.250000 0.250000 O\n0.545673 0.954327 0.545673 O\n0.704327 0.295673 0.295673 O\n0.954327 0.545673 0.545673 O\n",
"nsites": 22,
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"volume": 255.18889114524035,
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"formula_full": "Tb4 Mn4 O14",
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"updated_at": "2021-11-28T01:34:38.247000Z",
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{
"id": "mp-754208",
"created_at": "2022-09-04T14:45:23.517606Z",
"structure_string": "Er4 In4 O12\n1.0\n5.521226 0.000000 0.000000\n0.000000 5.840363 0.000000\n0.000000 0.000000 8.176804\nEr In O\n4 4 12\ndirect\n0.017916 0.937320 0.750000 Er\n0.482084 0.437320 0.750000 Er\n0.517916 0.562680 0.250000 Er\n0.982084 0.062680 0.250000 Er\n0.000000 0.500000 0.000000 In\n0.000000 0.500000 0.500000 In\n0.500000 0.000000 0.000000 In\n0.500000 0.000000 0.500000 In\n0.148145 0.423315 0.250000 O\n0.179787 0.183487 0.575158 O\n0.179787 0.183487 0.924842 O\n0.320213 0.683487 0.575158 O\n0.320213 0.683487 0.924842 O\n0.351855 0.923315 0.250000 O\n0.648145 0.076685 0.750000 O\n0.679787 0.316513 0.075158 O\n0.679787 0.316513 0.424842 O\n0.820213 0.816513 0.075158 O\n0.820213 0.816513 0.424842 O\n0.851855 0.576685 0.750000 O\n",
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"elements": [
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"formula_full": "Er4 In4 O12",
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"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:37:08.274000Z",
"spacegroup": 62
},
{
"id": "mp-754209",
"created_at": "2022-09-04T14:45:59.351987Z",
"structure_string": "Li4 Cr3 Ni1 O8\n1.0\n5.900234 0.000000 0.000000\n0.000000 5.092629 0.000000\n0.000000 1.725362 4.796172\nLi Cr Ni O\n4 3 1 8\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.757338 0.500000 0.500000 Li\n0.242662 0.500000 0.500000 Li\n0.750322 0.000000 0.000000 Cr\n0.249678 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.000000 Ni\n0.000000 0.765480 0.233025 O\n0.500000 0.752092 0.225543 O\n0.733870 0.741899 0.775106 O\n0.733870 0.258101 0.224894 O\n0.266130 0.741899 0.775106 O\n0.000000 0.234520 0.766975 O\n0.266130 0.258101 0.224894 O\n0.500000 0.247908 0.774457 O\n",
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"elements": [
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],
"chemical_system": "Cr-Li-Ni-O",
"density": 4.268369462262265,
"density_atomic": 0.1110232556990845,
"volume": 144.1139507146694,
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"formula_full": "Li4 Cr3 Ni1 O8",
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"formula_anonymous": "AB3C4D8",
"energy": -116.92459389,
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"updated_at": "2021-11-28T01:37:14.438000Z",
"spacegroup": 10
},
{
"id": "mp-754210",
"created_at": "2022-09-04T14:47:26.124245Z",
"structure_string": "Li12 Fe2 S8\n1.0\n7.960655 0.000000 0.000000\n0.000000 7.960655 0.000000\n0.000000 0.000000 5.848049\nLi Fe S\n12 2 8\ndirect\n0.273410 0.273410 0.500000 Li\n0.726590 0.273410 0.500000 Li\n0.000000 0.500000 0.460267 Li\n0.000000 0.500000 0.960267 Li\n0.273410 0.726590 0.500000 Li\n0.726590 0.726590 0.500000 Li\n0.773410 0.773410 0.000000 Li\n0.226590 0.773410 0.000000 Li\n0.500000 0.000000 0.039733 Li\n0.500000 0.000000 0.539733 Li\n0.773410 0.226590 0.000000 Li\n0.226590 0.226590 0.000000 Li\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.253945 0.715866 S\n0.753945 0.500000 0.215866 S\n0.246055 0.500000 0.215866 S\n0.000000 0.746055 0.715866 S\n0.500000 0.753945 0.784134 S\n0.746055 0.000000 0.284134 S\n0.253945 0.000000 0.284134 S\n0.500000 0.246055 0.784134 S\n",
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"volume": 370.6027251431116,
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"formula_full": "Li12 Fe2 S8",
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"spacegroup": 137
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{
"id": "mp-754211",
"created_at": "2022-09-04T14:42:26.328070Z",
"structure_string": "Sr2 La4 O8\n1.0\n0.000000 5.175556 5.175556\n5.175556 0.000000 5.175556\n5.175556 5.175556 0.000000\nSr La O\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Sr\n0.125000 0.125000 0.625000 La\n0.625000 0.125000 0.125000 La\n0.125000 0.625000 0.125000 La\n0.125000 0.125000 0.125000 La\n0.889485 0.889485 0.889485 O\n0.889485 0.331544 0.889485 O\n0.331544 0.889485 0.889485 O\n0.360515 0.360515 0.918456 O\n0.889485 0.889485 0.331544 O\n0.918456 0.360515 0.360515 O\n0.360515 0.918456 0.360515 O\n0.360515 0.360515 0.360515 O\n",
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"formula_full": "Sr2 La4 O8",
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"spacegroup": 227
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{
"id": "mp-754212",
"created_at": "2022-09-04T14:47:05.722111Z",
"structure_string": "Ba1 Sr2 I6\n1.0\n4.185505 -7.249507 0.000000\n4.185505 7.249507 0.000000\n0.000000 0.000000 7.640385\nBa Sr I\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.500000 Sr\n0.666667 0.333333 0.500000 Sr\n0.000000 0.654112 0.741848 I\n0.000000 0.345888 0.258152 I\n0.345888 0.345888 0.741848 I\n0.654112 0.654112 0.258152 I\n0.345888 0.000000 0.258152 I\n0.654112 0.000000 0.741848 I\n",
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"density": 3.846354443894553,
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"volume": 463.6620783162178,
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"formula_full": "Ba1 Sr2 I6",
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{
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"created_at": "2022-09-04T14:40:39.961180Z",
"structure_string": "Li2 Zr1 Cu1 O4\n1.0\n-2.115182 2.115182 4.502512\n2.115182 -2.115182 4.502512\n2.115182 2.115182 -4.502512\nLi Zr Cu O\n2 1 1 4\ndirect\n0.500000 0.500000 0.000000 Li\n0.250000 0.750000 0.500000 Li\n0.750000 0.250000 0.500000 Zr\n0.000000 0.000000 0.000000 Cu\n0.987119 0.487119 0.500000 O\n0.252987 0.252987 0.000000 O\n0.512881 0.012881 0.500000 O\n0.747013 0.747013 0.000000 O\n",
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"spacegroup": 119
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{
"id": "mp-754214",
"created_at": "2022-09-04T14:42:07.561759Z",
"structure_string": "Tl2 As2 O8\n1.0\n-2.497673 2.497673 5.924737\n2.497673 -2.497673 5.924737\n2.497673 2.497673 -5.924737\nTl As O\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Tl\n0.250000 0.750000 0.500000 Tl\n0.000000 0.000000 0.000000 As\n0.750000 0.250000 0.500000 As\n0.671817 0.078592 0.905596 O\n0.577004 0.483778 0.405596 O\n0.516222 0.921817 0.093226 O\n0.921408 0.827004 0.593226 O\n0.233778 0.328183 0.406774 O\n0.828592 0.422996 0.906774 O\n0.078183 0.171408 0.594404 O\n0.172996 0.766222 0.094404 O\n",
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"volume": 147.84281606814076,
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"spacegroup": 88
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{
"id": "mp-754215",
"created_at": "2022-09-04T14:41:11.125012Z",
"structure_string": "Mn8 O2 F12\n1.0\n0.000099 0.000061 5.604213\n3.716393 6.445655 0.000140\n-3.723973 6.450032 0.000009\nMn O F\n8 2 12\ndirect\n0.981596 0.333202 0.333367 Mn\n0.501689 0.631612 0.184165 Mn\n0.001805 0.815206 0.815333 Mn\n0.001819 0.815183 0.369421 Mn\n0.481667 0.666752 0.666602 Mn\n0.501805 0.184773 0.630553 Mn\n0.501832 0.184773 0.184632 Mn\n0.001589 0.368401 0.815784 Mn\n0.629245 0.333439 0.333272 O\n0.129273 0.666594 0.666657 O\n0.893067 0.129658 0.739761 F\n0.893070 0.129656 0.130574 F\n0.391800 0.260841 0.869574 F\n0.891795 0.739147 0.130419 F\n0.393077 0.870328 0.869427 F\n0.393209 0.870396 0.260209 F\n0.227402 0.083199 0.458396 F\n0.225966 0.458382 0.458387 F\n0.225971 0.458382 0.083220 F\n0.725972 0.541591 0.916811 F\n0.725978 0.541588 0.541590 F\n0.727290 0.916895 0.541548 F\n",
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"updated_at": "2021-11-28T01:35:07.926000Z",
"spacegroup": 186
},
{
"id": "mp-754217",
"created_at": "2022-09-04T14:41:27.849703Z",
"structure_string": "Sm2 I2 O2\n1.0\n4.040222 0.000000 0.000000\n0.000000 4.040222 0.000000\n0.000000 0.000000 9.425861\nSm I O\n2 2 2\ndirect\n0.000000 0.500000 0.121720 Sm\n0.500000 0.000000 0.878280 Sm\n0.000000 0.500000 0.673765 I\n0.500000 0.000000 0.326235 I\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Sm",
"I",
"O"
],
"chemical_system": "I-O-Sm",
"density": 6.330035783913503,
"density_atomic": 0.03899597299838297,
"volume": 153.86204109457148,
"volume_molar": 15.442981151540232,
"formula_full": "Sm2 I2 O2",
"formula_reduced": "SmIO",
"formula_anonymous": "ABC",
"energy": -40.73538819,
"energy_per_atom": -6.789231365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.60338819,
"band_gap": 3.3193,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004476,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.220000Z",
"spacegroup": 129
}
]
}