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{
"id": "mp-1217982",
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"structure_string": "Sr1 Nd1 Mn1 O4\n1.0\n-1.928475 1.928475 6.400513\n1.928475 -1.928475 6.400513\n1.928475 1.928475 -6.400513\nSr Nd Mn O\n1 1 1 4\ndirect\n0.645301 0.645301 0.000000 Sr\n0.358566 0.358566 0.000000 Nd\n0.002721 0.002721 0.000000 Mn\n0.832681 0.832681 0.000000 O\n0.177260 0.177260 0.000000 O\n0.991735 0.491735 0.500000 O\n0.491735 0.991735 0.500000 O\n",
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{
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"structure_string": "Sr1 Mg30 Mn1 O32\n1.0\n8.636140 0.000000 0.000000\n0.000000 8.636140 0.000000\n0.000000 0.000000 8.600862\nSr Mg Mn O\n1 30 1 32\ndirect\n0.000000 0.000000 0.500000 Sr\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.256840 0.000000 0.245105 Mg\n0.256840 0.000000 0.754895 Mg\n0.743160 0.000000 0.245105 Mg\n0.743160 0.000000 0.754895 Mg\n0.250329 0.500000 0.249463 Mg\n0.250329 0.500000 0.750537 Mg\n0.749671 0.500000 0.249463 Mg\n0.749671 0.500000 0.750537 Mg\n0.000000 0.256840 0.245105 Mg\n0.000000 0.256840 0.754895 Mg\n0.500000 0.250329 0.249463 Mg\n0.500000 0.250329 0.750537 Mg\n0.000000 0.743160 0.245105 Mg\n0.000000 0.743160 0.754895 Mg\n0.500000 0.749671 0.249463 Mg\n0.500000 0.749671 0.750537 Mg\n0.249841 0.249841 0.000000 Mg\n0.254928 0.254928 0.500000 Mg\n0.750159 0.249841 0.000000 Mg\n0.745072 0.254928 0.500000 Mg\n0.249841 0.750159 0.000000 Mg\n0.254928 0.745072 0.500000 Mg\n0.750159 0.750159 0.000000 Mg\n0.745072 0.745072 0.500000 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.261637 0.000000 O\n0.000000 0.269923 0.500000 O\n0.500000 0.251397 0.000000 O\n0.500000 0.253450 0.500000 O\n0.000000 0.738363 0.000000 O\n0.000000 0.730077 0.500000 O\n0.500000 0.748603 0.000000 O\n0.500000 0.746550 0.500000 O\n0.248946 0.248946 0.250480 O\n0.248946 0.248946 0.749520 O\n0.751054 0.248946 0.250480 O\n0.751054 0.248946 0.749520 O\n0.248946 0.751054 0.250480 O\n0.248946 0.751054 0.749520 O\n0.751054 0.751054 0.250480 O\n0.751054 0.751054 0.749520 O\n0.000000 0.000000 0.233948 O\n0.000000 0.000000 0.766052 O\n0.500000 0.000000 0.247791 O\n0.500000 0.000000 0.752209 O\n0.000000 0.500000 0.247791 O\n0.000000 0.500000 0.752209 O\n0.500000 0.500000 0.249819 O\n0.500000 0.500000 0.750181 O\n0.261637 0.000000 0.000000 O\n0.269923 0.000000 0.500000 O\n0.738363 0.000000 0.000000 O\n0.730077 0.000000 0.500000 O\n0.251397 0.500000 0.000000 O\n0.253450 0.500000 0.500000 O\n0.748603 0.500000 0.000000 O\n0.746550 0.500000 0.500000 O\n",
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"formula_full": "Sr1 Mg30 Mn1 O32",
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"spacegroup": 123
},
{
"id": "mp-571258",
"created_at": "2022-09-04T14:39:08.229252Z",
"structure_string": "Er6 I7\n1.0\n1.975361 11.039651 0.000000\n-1.975361 11.039651 0.000000\n0.000000 6.669733 10.538372\nEr I\n6 7\ndirect\n0.132302 0.132302 0.446821 Er\n0.312287 0.312287 0.375941 Er\n0.763355 0.763355 0.194085 Er\n0.687713 0.687713 0.624059 Er\n0.236645 0.236645 0.805915 Er\n0.867698 0.867698 0.553179 Er\n0.613261 0.613261 0.931962 I\n0.165473 0.165473 0.165464 I\n0.834527 0.834527 0.834536 I\n0.386739 0.386739 0.068038 I\n0.053485 0.053485 0.729839 I\n0.500000 0.500000 0.500000 I\n0.946515 0.946515 0.270161 I\n",
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"formula_full": "Er6 I7",
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"energy": -52.18766584,
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"spacegroup": 12
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{
"id": "mp-1184479",
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"structure_string": "Gd3 In1\n1.0\n4.892010 0.000000 0.000000\n0.000000 4.892010 0.000000\n0.000000 0.000000 4.892010\nGd In\n3 1\ndirect\n0.500000 0.000000 0.500000 Gd\n0.000000 0.500000 0.500000 Gd\n0.500000 0.500000 0.000000 Gd\n0.000000 0.000000 0.000000 In\n",
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"spacegroup": 221
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{
"id": "mp-1014231",
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"structure_string": "Hf2 Zn1\n1.0\n-1.627430 1.627430 5.631676\n1.627430 -1.627430 5.631676\n1.627430 1.627430 -5.631676\nHf Zn\n2 1\ndirect\n0.659030 0.659030 0.000000 Hf\n0.340970 0.340970 0.000000 Hf\n0.000000 0.000000 0.000000 Zn\n",
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{
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"structure_string": "U4 Ru4 S12\n1.0\n5.918495 0.000000 0.000000\n0.000000 6.931178 0.000000\n0.000000 0.000000 8.708518\nU Ru S\n4 4 12\ndirect\n0.429118 0.876460 0.250000 U\n0.070882 0.376460 0.250000 U\n0.570882 0.123540 0.750000 U\n0.929118 0.623540 0.750000 U\n0.500000 0.500000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n0.500000 0.500000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.661289 0.550698 0.250000 S\n0.838711 0.050698 0.250000 S\n0.338711 0.449302 0.750000 S\n0.161289 0.949302 0.750000 S\n0.650365 0.818398 0.557809 S\n0.849635 0.318398 0.942191 S\n0.349635 0.181602 0.057809 S\n0.150365 0.681602 0.442191 S\n0.349635 0.181602 0.442191 S\n0.150365 0.681602 0.057809 S\n0.650365 0.818398 0.942191 S\n0.849635 0.318398 0.557809 S\n",
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{
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"structure_string": "V1 Cr1 C2\n1.0\n4.813826 -1.460632 0.000000\n4.813826 1.460632 0.000000\n4.370635 0.000000 2.490767\nV Cr C\n1 1 2\ndirect\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 Cr\n0.248759 0.248759 0.248759 C\n0.751241 0.751241 0.751241 C\n",
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{
"id": "mp-567910",
"created_at": "2022-09-04T14:39:08.287975Z",
"structure_string": "Cd4 Hg24 As16 Br24\n1.0\n12.702590 0.000000 0.000000\n0.000000 12.702590 0.000000\n0.000000 0.000000 12.702590\nCd Hg As Br\n4 24 16 24\ndirect\n0.500000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.500000 0.500000 0.000000 Cd\n0.714215 0.717806 0.475993 Hg\n0.217806 0.024007 0.285785 Hg\n0.975993 0.714215 0.782194 Hg\n0.785785 0.282194 0.975993 Hg\n0.524007 0.285785 0.282194 Hg\n0.782194 0.975993 0.714215 Hg\n0.024007 0.214215 0.717806 Hg\n0.475993 0.785785 0.217806 Hg\n0.217806 0.475993 0.785785 Hg\n0.475993 0.714215 0.717806 Hg\n0.785785 0.217806 0.475993 Hg\n0.285785 0.282194 0.524007 Hg\n0.024007 0.285785 0.217806 Hg\n0.975993 0.785785 0.282194 Hg\n0.782194 0.524007 0.214215 Hg\n0.282194 0.524007 0.285785 Hg\n0.285785 0.217806 0.024007 Hg\n0.282194 0.975993 0.785785 Hg\n0.524007 0.214215 0.782194 Hg\n0.214215 0.717806 0.024007 Hg\n0.717806 0.475993 0.714215 Hg\n0.714215 0.782194 0.975993 Hg\n0.214215 0.782194 0.524007 Hg\n0.717806 0.024007 0.214215 Hg\n0.829089 0.170911 0.670911 As\n0.782698 0.717302 0.282698 As\n0.829089 0.329089 0.170911 As\n0.170911 0.670911 0.829089 As\n0.329089 0.170911 0.829089 As\n0.329089 0.329089 0.329089 As\n0.217302 0.282698 0.717302 As\n0.717302 0.217302 0.282698 As\n0.170911 0.829089 0.329089 As\n0.670911 0.829089 0.170911 As\n0.782698 0.782698 0.782698 As\n0.217302 0.217302 0.217302 As\n0.282698 0.782698 0.717302 As\n0.717302 0.282698 0.782698 As\n0.670911 0.670911 0.670911 As\n0.282698 0.717302 0.217302 As\n0.031742 0.217815 0.962188 Br\n0.782185 0.462188 0.468258 Br\n0.968258 0.782185 0.037812 Br\n0.531742 0.282185 0.037812 Br\n0.968258 0.717815 0.537812 Br\n0.282185 0.462188 0.031742 Br\n0.037812 0.531742 0.282185 Br\n0.462188 0.031742 0.282185 Br\n0.782185 0.037812 0.968258 Br\n0.537812 0.531742 0.217815 Br\n0.717815 0.962188 0.468258 Br\n0.217815 0.962188 0.031742 Br\n0.462188 0.468258 0.782185 Br\n0.282185 0.037812 0.531742 Br\n0.962188 0.031742 0.217815 Br\n0.031742 0.282185 0.462188 Br\n0.537812 0.968258 0.717815 Br\n0.717815 0.537812 0.968258 Br\n0.217815 0.537812 0.531742 Br\n0.531742 0.217815 0.537812 Br\n0.962188 0.468258 0.717815 Br\n0.037812 0.968258 0.782185 Br\n0.468258 0.782185 0.462188 Br\n0.468258 0.717815 0.962188 Br\n",
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{
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"structure_string": "Na2 Nb2 W2 O12\n1.0\n-3.706321 3.719976 5.252197\n3.706321 -3.719976 5.252197\n3.706321 3.719976 -5.252197\nNa Nb W O\n2 2 2 12\ndirect\n0.000000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.500000 0.000000 Nb\n0.000000 0.000000 0.500000 Nb\n0.500000 0.000000 0.500000 W\n0.000000 0.000000 0.000000 W\n0.317053 0.065558 0.624368 O\n0.317053 0.692685 0.251495 O\n0.306544 0.056544 0.250000 O\n0.941190 0.692685 0.875632 O\n0.941190 0.065558 0.248505 O\n0.928965 0.678965 0.250000 O\n0.682947 0.934442 0.375632 O\n0.682947 0.307315 0.748505 O\n0.693456 0.943456 0.750000 O\n0.058810 0.307315 0.124368 O\n0.058810 0.934442 0.751495 O\n0.071035 0.321035 0.750000 O\n",
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{
"id": "mp-1200080",
"created_at": "2022-09-04T14:39:08.306277Z",
"structure_string": "Pr6 Rh8 Pb26\n1.0\n10.190965 0.000000 0.000000\n0.000000 10.190965 0.000000\n0.000000 0.000000 10.190965\nPr Rh Pb\n6 8 26\ndirect\n0.000000 0.500000 0.750000 Pr\n0.500000 0.250000 0.000000 Pr\n0.750000 0.000000 0.500000 Pr\n0.000000 0.500000 0.250000 Pr\n0.500000 0.750000 0.000000 Pr\n0.250000 0.000000 0.500000 Pr\n0.750000 0.250000 0.750000 Rh\n0.250000 0.750000 0.250000 Rh\n0.750000 0.750000 0.250000 Rh\n0.250000 0.250000 0.750000 Rh\n0.250000 0.750000 0.750000 Rh\n0.750000 0.250000 0.250000 Rh\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n0.500000 0.500000 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n0.806369 0.345025 0.500000 Pb\n0.654975 0.500000 0.806369 Pb\n0.500000 0.193631 0.654975 Pb\n0.193631 0.654975 0.500000 Pb\n0.345025 0.500000 0.193631 Pb\n0.500000 0.806369 0.345025 Pb\n0.806369 0.654975 0.500000 Pb\n0.654975 0.500000 0.193631 Pb\n0.193631 0.345025 0.500000 Pb\n0.345025 0.500000 0.806369 Pb\n0.500000 0.806369 0.654975 Pb\n0.500000 0.193631 0.345025 Pb\n0.306369 0.000000 0.845025 Pb\n0.154975 0.306369 0.000000 Pb\n0.000000 0.154975 0.693631 Pb\n0.693631 0.000000 0.154975 Pb\n0.845025 0.693631 0.000000 Pb\n0.000000 0.845025 0.306369 Pb\n0.306369 0.000000 0.154975 Pb\n0.154975 0.693631 0.000000 Pb\n0.693631 0.000000 0.845025 Pb\n0.845025 0.306369 0.000000 Pb\n0.000000 0.154975 0.306369 Pb\n0.000000 0.845025 0.693631 Pb\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Pr",
"Rh",
"Pb"
],
"chemical_system": "Pb-Pr-Rh",
"density": 11.070187143888582,
"density_atomic": 0.03779323441148243,
"volume": 1058.390492977947,
"volume_molar": 15.934441319397472,
"formula_full": "Pr6 Rh8 Pb26",
"formula_reduced": "Pr3Rh4Pb13",
"formula_anonymous": "A3B4C13",
"energy": -195.70433256,
"energy_per_atom": -4.892608314,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.70433256,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020315,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.953000Z",
"spacegroup": 223
},
{
"id": "mp-30545",
"created_at": "2022-09-04T14:39:08.657630Z",
"structure_string": "Mg4 V2 O8\n1.0\n5.212039 0.055802 2.963705\n1.789354 4.896168 2.964751\n-0.000590 0.000862 5.928430\nMg V O\n4 2 8\ndirect\n0.499994 0.999965 0.499974 Mg\n0.999966 0.499993 0.500074 Mg\n0.500065 0.499965 0.999967 Mg\n0.499965 0.500063 0.500009 Mg\n0.125030 0.125012 0.124971 V\n0.875023 0.875058 0.874932 V\n0.744844 0.744687 0.756065 O\n0.255365 0.255135 0.745585 O\n0.243921 0.745567 0.255145 O\n0.745567 0.243919 0.255376 O\n0.756066 0.254373 0.744860 O\n0.254376 0.756064 0.744703 O\n0.255134 0.255361 0.243921 O\n0.744685 0.744839 0.254419 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"V",
"O"
],
"chemical_system": "Mg-O-V",
"density": 3.604350588449166,
"density_atomic": 0.09290258778355591,
"volume": 150.69547936185745,
"volume_molar": 6.4822099186627185,
"formula_full": "Mg4 V2 O8",
"formula_reduced": "Mg2VO4",
"formula_anonymous": "AB2C4",
"energy": -103.32644784,
"energy_per_atom": -7.38046056,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.43044784,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9900764,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.031000Z",
"spacegroup": 227
}
]
}