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{
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{
"id": "mp-1245872",
"created_at": "2022-09-04T14:46:41.597926Z",
"structure_string": "Pd1 C1 N2\n1.0\n4.251122 -0.383536 -0.775814\n1.593995 4.936784 0.061769\n-2.187189 15.049863 4.339358\nPd C N\n1 1 2\ndirect\n0.000000 0.999199 0.000300 Pd\n0.000000 0.000284 0.499884 C\n0.000000 0.744294 0.507291 N\n0.000000 0.256123 0.492525 N\n",
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{
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"spacegroup": 217
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{
"id": "mp-861953",
"created_at": "2022-09-04T14:46:18.260820Z",
"structure_string": "Al1 Fe1 Rh2\n1.0\n0.000000 3.010062 3.010062\n3.010062 0.000000 3.010062\n3.010062 3.010062 0.000000\nAl Fe Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Fe\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 4,
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"formula_full": "Al1 Fe1 Rh2",
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"updated_at": "2021-11-28T01:37:27.425000Z",
"spacegroup": 225
},
{
"id": "mp-1026591",
"created_at": "2022-09-04T14:45:39.204125Z",
"structure_string": "Cs1 Mg14 Nb1\n1.0\n6.583829 0.000000 0.000000\n-3.291915 5.701763 -0.000000\n0.000000 -0.000000 10.386702\nCs Mg Nb\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Cs\n0.176237 0.838118 0.125000 Mg\n0.160211 0.830105 0.625000 Mg\n0.661882 0.323763 0.125000 Mg\n0.669895 0.339789 0.625000 Mg\n0.661882 0.838118 0.125000 Mg\n0.669895 0.830105 0.625000 Mg\n0.334998 0.165002 0.397839 Mg\n0.334998 0.165002 0.852161 Mg\n0.334998 0.669997 0.397839 Mg\n0.334998 0.669997 0.852161 Mg\n0.830003 0.165002 0.397839 Mg\n0.830003 0.165002 0.852161 Mg\n0.833333 0.666667 0.368117 Mg\n0.833333 0.666667 0.881883 Mg\n0.166667 0.333333 0.625000 Nb\n",
"nsites": 16,
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"elements": [
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"chemical_system": "Cs-Mg-Nb",
"density": 2.4108097460383515,
"density_atomic": 0.04103501599409659,
"volume": 389.91089956689194,
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"formula_full": "Cs1 Mg14 Nb1",
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"energy": -29.33267499,
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"updated_at": "2021-11-28T01:37:03.711000Z",
"spacegroup": 187
},
{
"id": "mp-1217688",
"created_at": "2022-09-04T14:39:50.063672Z",
"structure_string": "Tb2 Zn1 Cu1 Si2\n1.0\n0.000000 0.000000 -4.040588\n-2.040116 -3.539165 0.000000\n-6.126893 3.542942 0.000000\nTb Zn Cu Si\n2 1 1 2\ndirect\n0.000000 0.999989 0.003330 Tb\n0.000000 0.499916 0.496630 Tb\n0.500000 0.500222 0.835173 Zn\n0.500000 0.000120 0.332216 Cu\n0.500000 0.499782 0.172802 Si\n0.500000 0.999770 0.659849 Si\n",
"nsites": 6,
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"elements": [
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"density": 7.1494525598787675,
"density_atomic": 0.05136024355093725,
"volume": 116.82187593307293,
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"formula_full": "Tb2 Zn1 Cu1 Si2",
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"updated_at": "2021-11-28T01:34:39.698000Z",
"spacegroup": 25
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{
"id": "mp-1111640",
"created_at": "2022-09-04T14:46:28.192808Z",
"structure_string": "K2 Na1 In1 Br6\n1.0\n0.000000 5.597386 5.597386\n5.597386 0.000000 5.597386\n5.597386 5.597386 0.000000\nK Na In Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 In\n0.758808 0.241192 0.241192 Br\n0.241192 0.241192 0.758808 Br\n0.241192 0.758808 0.758808 Br\n0.241192 0.758808 0.241192 Br\n0.758808 0.241192 0.758808 Br\n0.758808 0.758808 0.241192 Br\n",
"nsites": 10,
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"elements": [
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"Br"
],
"chemical_system": "Br-In-K-Na",
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"density_atomic": 0.028511117025045052,
"volume": 350.7403793129427,
"volume_molar": 21.12207934438333,
"formula_full": "K2 Na1 In1 Br6",
"formula_reduced": "K2NaInBr6",
"formula_anonymous": "ABC2D6",
"energy": -32.53826002,
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"updated_at": "2021-11-28T01:37:37.251000Z",
"spacegroup": 225
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{
"id": "mp-996944",
"created_at": "2022-09-04T14:43:43.766241Z",
"structure_string": "Cs2 Tl1 In1 Br6\n1.0\n0.000000 5.900906 5.900906\n5.900906 0.000000 5.900906\n5.900906 5.900906 0.000000\nCs Tl In Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 In\n0.769378 0.230622 0.230622 Br\n0.230622 0.230622 0.769378 Br\n0.230622 0.769378 0.769378 Br\n0.230622 0.769378 0.230622 Br\n0.769378 0.230622 0.769378 Br\n0.769378 0.769378 0.230622 Br\n",
"nsites": 10,
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"density_atomic": 0.02433402303742079,
"volume": 410.9472562190818,
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"formula_full": "Cs2 Tl1 In1 Br6",
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"updated_at": "2021-11-28T01:36:17.972000Z",
"spacegroup": 225
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{
"id": "mp-1183290",
"created_at": "2022-09-04T14:44:16.726662Z",
"structure_string": "Ba1 Pt1 O3\n1.0\n4.138181 0.000000 0.000000\n0.000000 4.138181 0.000000\n0.000000 0.000000 4.138181\nBa Pt O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Pt\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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"density": 8.913980135863296,
"density_atomic": 0.07055723564067824,
"volume": 70.864454291593,
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"formula_full": "Ba1 Pt1 O3",
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"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:36:34.987000Z",
"spacegroup": 221
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{
"id": "mp-1216625",
"created_at": "2022-09-04T14:41:30.270604Z",
"structure_string": "Ti1 O1 F2\n1.0\n3.947214 0.000000 0.000000\n0.000000 3.947214 0.000000\n0.000000 0.000000 3.698384\nTi O F\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.000000 F\n0.000000 0.500000 0.000000 F\n",
"nsites": 4,
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"density": 2.935439226414654,
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"formula_full": "Ti1 O1 F2",
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{
"id": "mp-568565",
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"structure_string": "Cr2 As2\n1.0\n1.821690 -3.155259 0.000000\n1.821690 3.155259 0.000000\n0.000000 0.000000 5.633955\nCr As\n2 2\ndirect\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.333333 0.666667 0.250000 As\n0.666667 0.333333 0.750000 As\n",
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{
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"structure_string": "Ta1 Pd3\n1.0\n-1.967034 1.967034 4.038662\n1.967034 -1.967034 4.038662\n1.967034 1.967034 -4.038662\nTa Pd\n1 3\ndirect\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.000000 Pd\n0.750000 0.250000 0.500000 Pd\n0.250000 0.750000 0.500000 Pd\n",
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{
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"created_at": "2022-09-04T14:41:52.677041Z",
"structure_string": "K2 Zn1 F4\n1.0\n-2.072085 2.072085 6.623683\n2.072085 -2.072085 6.623683\n2.072085 2.072085 -6.623683\nK Zn F\n2 1 4\ndirect\n0.354732 0.354732 0.000000 K\n0.645268 0.645268 0.000000 K\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 F\n0.500000 0.000000 0.500000 F\n0.845098 0.845098 0.000000 F\n0.154902 0.154902 0.000000 F\n",
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]
}