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{
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{
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"structure_string": "Ni8 Mo16 C4\n1.0\n0.000000 5.656483 5.656483\n5.656483 0.000000 5.656483\n5.656483 5.656483 0.000000\nNi Mo C\n8 16 4\ndirect\n0.917104 0.917104 0.248688 Ni\n0.332896 0.332896 0.332896 Ni\n0.248688 0.917104 0.917104 Ni\n0.332896 0.001312 0.332896 Ni\n0.001312 0.332896 0.332896 Ni\n0.332896 0.332896 0.001312 Ni\n0.917104 0.917104 0.917104 Ni\n0.917104 0.248688 0.917104 Ni\n0.125000 0.125000 0.125000 Mo\n0.689675 0.310325 0.310325 Mo\n0.939675 0.939675 0.560325 Mo\n0.689675 0.689675 0.310325 Mo\n0.689675 0.310325 0.689675 Mo\n0.310325 0.689675 0.310325 Mo\n0.560325 0.939675 0.560325 Mo\n0.560325 0.939675 0.939675 Mo\n0.939675 0.560325 0.560325 Mo\n0.939675 0.560325 0.939675 Mo\n0.310325 0.310325 0.689675 Mo\n0.560325 0.560325 0.939675 Mo\n0.625000 0.125000 0.125000 Mo\n0.125000 0.125000 0.625000 Mo\n0.125000 0.625000 0.125000 Mo\n0.310325 0.689675 0.689675 Mo\n0.625000 0.625000 0.625000 C\n0.625000 0.625000 0.125000 C\n0.125000 0.625000 0.625000 C\n0.625000 0.125000 0.625000 C\n",
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{
"id": "mp-30067",
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"structure_string": "Te6 Pd20\n1.0\n0.000000 6.324632 6.324632\n6.324632 0.000000 6.324632\n6.324632 6.324632 0.000000\nTe Pd\n6 20\ndirect\n0.250000 0.250000 0.250000 Te\n0.000000 0.000000 0.000000 Te\n0.625000 0.125000 0.625000 Te\n0.625000 0.625000 0.125000 Te\n0.125000 0.625000 0.625000 Te\n0.625000 0.625000 0.625000 Te\n0.884118 0.347645 0.884118 Pd\n0.884118 0.884118 0.347645 Pd\n0.347645 0.884118 0.884118 Pd\n0.884118 0.884118 0.884118 Pd\n0.365882 0.902355 0.365882 Pd\n0.365882 0.365882 0.902355 Pd\n0.902355 0.365882 0.365882 Pd\n0.365882 0.365882 0.365882 Pd\n0.508090 0.508090 0.991910 Pd\n0.991910 0.508090 0.508090 Pd\n0.508090 0.991910 0.991910 Pd\n0.991910 0.991910 0.508090 Pd\n0.991910 0.508090 0.991910 Pd\n0.508090 0.991910 0.508090 Pd\n0.741910 0.741910 0.258090 Pd\n0.258090 0.741910 0.741910 Pd\n0.741910 0.258090 0.258090 Pd\n0.258090 0.258090 0.741910 Pd\n0.258090 0.741910 0.258090 Pd\n0.741910 0.258090 0.741910 Pd\n",
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{
"id": "mp-756148",
"created_at": "2022-09-04T14:44:08.891964Z",
"structure_string": "Sm4 Pt4 O14\n1.0\n0.000000 5.217696 5.217696\n5.217696 0.000000 5.217696\n5.217696 5.217696 0.000000\nSm Pt O\n4 4 14\ndirect\n0.125000 0.125000 0.125000 Sm\n0.625000 0.125000 0.125000 Sm\n0.125000 0.625000 0.125000 Sm\n0.125000 0.125000 0.625000 Sm\n0.625000 0.625000 0.125000 Pt\n0.625000 0.625000 0.625000 Pt\n0.625000 0.125000 0.625000 Pt\n0.125000 0.625000 0.625000 Pt\n0.712490 0.287510 0.287510 O\n0.712490 0.287510 0.712490 O\n0.000000 0.000000 0.000000 O\n0.287510 0.712490 0.287510 O\n0.712490 0.712490 0.287510 O\n0.962490 0.537510 0.537510 O\n0.287510 0.712490 0.712490 O\n0.250000 0.250000 0.250000 O\n0.962490 0.537510 0.962490 O\n0.537510 0.962490 0.537510 O\n0.537510 0.537510 0.962490 O\n0.962490 0.962490 0.537510 O\n0.537510 0.962490 0.962490 O\n0.287510 0.287510 0.712490 O\n",
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"formula_full": "Sm4 Pt4 O14",
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{
"id": "mp-22766",
"created_at": "2022-09-04T14:44:09.277862Z",
"structure_string": "Ca2 In4 O8\n1.0\n0.000000 4.691238 4.691238\n4.691238 0.000000 4.691238\n4.691238 4.691238 0.000000\nCa In O\n2 4 8\ndirect\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Ca\n0.625000 0.625000 0.625000 In\n0.625000 0.125000 0.625000 In\n0.625000 0.625000 0.125000 In\n0.125000 0.625000 0.625000 In\n0.415414 0.861529 0.861529 O\n0.861529 0.861529 0.415414 O\n0.861529 0.861529 0.861529 O\n0.834586 0.388471 0.388471 O\n0.388471 0.834586 0.388471 O\n0.388471 0.388471 0.834586 O\n0.861529 0.415414 0.861529 O\n0.388471 0.388471 0.388471 O\n",
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{
"id": "mp-1104359",
"created_at": "2022-09-04T14:44:09.728301Z",
"structure_string": "In4 Co2 Se8\n1.0\n0.000000 5.524117 5.524117\n5.524117 0.000000 5.524117\n5.524117 5.524117 0.000000\nIn Co Se\n4 2 8\ndirect\n0.125000 0.625000 0.625000 In\n0.625000 0.125000 0.625000 In\n0.625000 0.625000 0.125000 In\n0.625000 0.625000 0.625000 In\n0.250000 0.250000 0.250000 Co\n0.000000 0.000000 0.000000 Co\n0.887225 0.370925 0.370925 Se\n0.370925 0.887225 0.370925 Se\n0.370925 0.370925 0.887225 Se\n0.370925 0.370925 0.370925 Se\n0.362775 0.879075 0.879075 Se\n0.879075 0.362775 0.879075 Se\n0.879075 0.879075 0.362775 Se\n0.879075 0.879075 0.879075 Se\n",
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{
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"structure_string": "La2 Cd40 Ni4\n1.0\n0.000000 7.921700 7.921700\n7.921700 0.000000 7.921700\n7.921700 7.921700 0.000000\nLa Cd Ni\n2 40 4\ndirect\n0.500000 0.500000 0.500000 La\n0.750000 0.750000 0.750000 La\n0.568678 0.300502 0.300502 Cd\n0.300502 0.568678 0.830318 Cd\n0.300502 0.830318 0.568678 Cd\n0.830318 0.300502 0.300502 Cd\n0.300502 0.300502 0.568678 Cd\n0.568678 0.830318 0.300502 Cd\n0.830318 0.568678 0.300502 Cd\n0.300502 0.300502 0.830318 Cd\n0.300502 0.568678 0.300502 Cd\n0.830318 0.300502 0.568678 Cd\n0.568678 0.300502 0.830318 Cd\n0.300502 0.830318 0.300502 Cd\n0.681322 0.949498 0.949498 Cd\n0.949498 0.681322 0.419682 Cd\n0.949498 0.419682 0.681322 Cd\n0.419682 0.949498 0.949498 Cd\n0.949498 0.949498 0.681322 Cd\n0.681322 0.419682 0.949498 Cd\n0.419682 0.681322 0.949498 Cd\n0.949498 0.949498 0.419682 Cd\n0.949498 0.681322 0.949498 Cd\n0.419682 0.949498 0.681322 Cd\n0.681322 0.949498 0.419682 Cd\n0.949498 0.419682 0.949498 Cd\n0.863017 0.863017 0.136983 Cd\n0.136983 0.136983 0.863017 Cd\n0.863017 0.136983 0.863017 Cd\n0.136983 0.863017 0.136983 Cd\n0.136983 0.863017 0.863017 Cd\n0.863017 0.136983 0.136983 Cd\n0.386983 0.386983 0.113017 Cd\n0.113017 0.113017 0.386983 Cd\n0.386983 0.113017 0.386983 Cd\n0.113017 0.386983 0.113017 Cd\n0.113017 0.386983 0.386983 Cd\n0.386983 0.113017 0.113017 Cd\n0.125000 0.625000 0.625000 Cd\n0.625000 0.125000 0.625000 Cd\n0.625000 0.625000 0.125000 Cd\n0.625000 0.625000 0.625000 Cd\n0.625000 0.125000 0.125000 Ni\n0.125000 0.625000 0.125000 Ni\n0.125000 0.125000 0.625000 Ni\n0.125000 0.125000 0.125000 Ni\n",
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{
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"structure_string": "Cr4 S8\n1.0\n0.000000 4.779781 4.779781\n4.779781 0.000000 4.779781\n4.779781 4.779781 0.000000\nCr S\n4 8\ndirect\n0.625000 0.625000 0.625000 Cr\n0.625000 0.625000 0.125000 Cr\n0.625000 0.125000 0.625000 Cr\n0.125000 0.625000 0.625000 Cr\n0.871234 0.871234 0.386297 S\n0.871234 0.871234 0.871234 S\n0.863703 0.378766 0.378766 S\n0.378766 0.378766 0.863703 S\n0.378766 0.378766 0.378766 S\n0.386297 0.871234 0.871234 S\n0.871234 0.386297 0.871234 S\n0.378766 0.863703 0.378766 S\n",
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{
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"structure_string": "Cr12 Si4 Ni8\n1.0\n0.000000 5.188652 5.188652\n5.188652 0.000000 5.188652\n5.188652 5.188652 0.000000\nCr Si Ni\n12 4 8\ndirect\n0.922274 0.922274 0.577726 Cr\n0.672274 0.327726 0.327726 Cr\n0.327726 0.672274 0.672274 Cr\n0.672274 0.672274 0.327726 Cr\n0.672274 0.327726 0.672274 Cr\n0.327726 0.672274 0.327726 Cr\n0.577726 0.922274 0.577726 Cr\n0.577726 0.922274 0.922274 Cr\n0.922274 0.577726 0.577726 Cr\n0.922274 0.577726 0.922274 Cr\n0.327726 0.327726 0.672274 Cr\n0.577726 0.577726 0.922274 Cr\n0.125000 0.625000 0.125000 Si\n0.125000 0.125000 0.625000 Si\n0.625000 0.125000 0.125000 Si\n0.125000 0.125000 0.125000 Si\n0.914912 0.255265 0.914912 Ni\n0.335088 0.335088 0.994735 Ni\n0.994735 0.335088 0.335088 Ni\n0.335088 0.335088 0.335088 Ni\n0.255265 0.914912 0.914912 Ni\n0.914912 0.914912 0.914912 Ni\n0.914912 0.914912 0.255265 Ni\n0.335088 0.994735 0.335088 Ni\n",
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{
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"created_at": "2022-09-04T14:44:10.101259Z",
"structure_string": "Ti12 Zn12 N4\n1.0\n0.000000 5.756802 5.756802\n5.756802 0.000000 5.756802\n5.756802 5.756802 0.000000\nTi Zn N\n12 12 4\ndirect\n0.821453 0.821453 0.178547 Ti\n0.178547 0.178547 0.821453 Ti\n0.821453 0.178547 0.821453 Ti\n0.178547 0.821453 0.178547 Ti\n0.178547 0.821453 0.821453 Ti\n0.821453 0.178547 0.178547 Ti\n0.428547 0.428547 0.071453 Ti\n0.071453 0.071453 0.428547 Ti\n0.428547 0.071453 0.428547 Ti\n0.071453 0.428547 0.071453 Ti\n0.071453 0.428547 0.428547 Ti\n0.428547 0.071453 0.071453 Ti\n0.125000 0.625000 0.625000 Zn\n0.625000 0.125000 0.625000 Zn\n0.625000 0.625000 0.125000 Zn\n0.625000 0.625000 0.625000 Zn\n0.755478 0.414841 0.414841 Zn\n0.414841 0.755478 0.414841 Zn\n0.414841 0.414841 0.755478 Zn\n0.414841 0.414841 0.414841 Zn\n0.494522 0.835159 0.835159 Zn\n0.835159 0.494522 0.835159 Zn\n0.835159 0.835159 0.494522 Zn\n0.835159 0.835159 0.835159 Zn\n0.625000 0.125000 0.125000 N\n0.125000 0.625000 0.125000 N\n0.125000 0.125000 0.625000 N\n0.125000 0.125000 0.125000 N\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ti",
"Zn",
"N"
],
"chemical_system": "N-Ti-Zn",
"density": 6.159360686415235,
"density_atomic": 0.07338108992875714,
"volume": 381.56969359795715,
"volume_molar": 8.20666573070346,
"formula_full": "Ti12 Zn12 N4",
"formula_reduced": "Ti3Zn3N",
"formula_anonymous": "AB3C3",
"energy": -164.68123261,
"energy_per_atom": -5.881472593214285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.23723261,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0196832,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:27.469000Z",
"spacegroup": 227
},
{
"id": "mp-1100782",
"created_at": "2022-09-04T14:44:10.255958Z",
"structure_string": "Yb2 Mg4\n1.0\n0.000000 4.374657 4.374657\n4.374657 0.000000 4.374657\n4.374657 4.374657 0.000000\nYb Mg\n2 4\ndirect\n0.250000 0.250000 0.250000 Yb\n0.000000 0.000000 0.000000 Yb\n0.625000 0.125000 0.625000 Mg\n0.625000 0.625000 0.625000 Mg\n0.125000 0.625000 0.625000 Mg\n0.625000 0.625000 0.125000 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Yb",
"Mg"
],
"chemical_system": "Mg-Yb",
"density": 4.396274595964053,
"density_atomic": 0.03583350026481865,
"volume": 167.44108043195556,
"volume_molar": 16.8058959227953,
"formula_full": "Yb2 Mg4",
"formula_reduced": "YbMg2",
"formula_anonymous": "AB2",
"energy": -9.987294,
"energy_per_atom": -1.664549,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.987294,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006453,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.053000Z",
"spacegroup": 227
},
{
"id": "mp-19202",
"created_at": "2022-09-04T14:44:10.856846Z",
"structure_string": "Mg2 Cr4 O8\n1.0\n-4.238137 -4.235914 -0.000007\n-4.238139 4.235916 -0.000007\n-4.238145 0.000001 -4.239061\nMg Cr O\n2 4 8\ndirect\n0.124998 0.875000 0.250000 Mg\n0.875000 0.124999 0.750001 Mg\n0.500003 0.500002 0.500000 Cr\n0.500002 0.500001 0.000003 Cr\n0.000003 0.500003 0.999996 Cr\n0.499999 0.999997 0.500002 Cr\n0.717911 0.738894 0.521662 O\n0.260554 0.739575 0.978334 O\n0.261105 0.282088 0.978337 O\n0.260424 0.739445 0.521665 O\n0.282089 0.261105 0.478337 O\n0.739443 0.260424 0.021665 O\n0.738894 0.717910 0.021663 O\n0.739574 0.260556 0.478336 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Cr",
"O"
],
"chemical_system": "Cr-Mg-O",
"density": 4.195902212344027,
"density_atomic": 0.09198282856668163,
"volume": 152.2023210000647,
"volume_molar": 6.547027150436382,
"formula_full": "Mg2 Cr4 O8",
"formula_reduced": "MgCr2O4",
"formula_anonymous": "AB2C4",
"energy": -118.26164031999998,
"energy_per_atom": -8.447260022857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.76964032,
"band_gap": 2.5264000000000006,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.897000Z",
"spacegroup": 227
}
]
}