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{
"id": "mp-1234984",
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{
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},
{
"id": "mp-1212785",
"created_at": "2022-09-04T14:40:13.188224Z",
"structure_string": "Gd4 Ni2 Ru2 O12\n1.0\n4.407540 0.000000 -3.059829\n0.000000 5.738745 0.000000\n4.442441 0.000000 6.312323\nGd Ni Ru O\n4 2 2 12\ndirect\n0.022043 0.428663 0.252947 Gd\n0.977957 0.571337 0.747053 Gd\n0.477957 0.928663 0.247053 Gd\n0.522043 0.071337 0.752947 Gd\n0.000000 0.000000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n0.883242 0.044609 0.247294 O\n0.116758 0.955391 0.752706 O\n0.616758 0.544609 0.252706 O\n0.383242 0.455391 0.747294 O\n0.185326 0.703381 0.063342 O\n0.814674 0.296619 0.936658 O\n0.314674 0.203381 0.436658 O\n0.685326 0.796619 0.563342 O\n0.308112 0.191929 0.053413 O\n0.691888 0.808071 0.946587 O\n0.191888 0.691929 0.446587 O\n0.808112 0.308071 0.553413 O\n",
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{
"id": "mp-1216225",
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"structure_string": "Y2 Cu6 Te6\n1.0\n7.291410 -3.732293 0.000000\n7.291410 3.732293 0.000000\n5.380940 0.000000 6.175771\nY Cu Te\n2 6 6\ndirect\n0.834419 0.834419 0.834419 Y\n0.165581 0.165581 0.165581 Y\n0.631418 0.257976 0.981341 Cu\n0.981341 0.631418 0.257976 Cu\n0.257976 0.981341 0.631418 Cu\n0.742024 0.018659 0.368582 Cu\n0.018659 0.368582 0.742024 Cu\n0.368582 0.742024 0.018659 Cu\n0.420659 0.103491 0.729578 Te\n0.103491 0.729578 0.420659 Te\n0.729578 0.420659 0.103491 Te\n0.270422 0.579341 0.896509 Te\n0.896509 0.270422 0.579341 Te\n0.579341 0.896509 0.270422 Te\n",
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{
"id": "mp-972965",
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"structure_string": "Gd1 F3\n1.0\n0.000000 2.832415 2.832415\n2.832415 0.000000 2.832415\n2.832415 2.832415 0.000000\nGd F\n1 3\ndirect\n0.000000 0.000000 0.000000 Gd\n0.250000 0.250000 0.250000 F\n0.750000 0.750000 0.750000 F\n0.500000 0.500000 0.500000 F\n",
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{
"id": "mp-1196964",
"created_at": "2022-09-04T14:40:13.195073Z",
"structure_string": "Ba18 Al18 P30\n1.0\n10.633362 -7.359485 0.000000\n10.633362 7.359485 0.000000\n5.539769 0.000000 11.685091\nBa Al P\n18 18 30\ndirect\n0.146403 0.223377 0.651251 Ba\n0.651251 0.146403 0.223377 Ba\n0.223377 0.651251 0.146403 Ba\n0.151251 0.723377 0.646403 Ba\n0.646403 0.151251 0.723377 Ba\n0.723377 0.646403 0.151251 Ba\n0.853597 0.776623 0.348749 Ba\n0.348749 0.853597 0.776623 Ba\n0.776623 0.348749 0.853597 Ba\n0.848749 0.276623 0.353597 Ba\n0.353597 0.848749 0.276623 Ba\n0.276623 0.353597 0.848749 Ba\n0.398950 0.398950 0.398950 Ba\n0.898950 0.898950 0.898950 Ba\n0.601050 0.601050 0.601050 Ba\n0.101050 0.101050 0.101050 Ba\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.079312 0.572374 0.493445 Al\n0.493445 0.079312 0.572374 Al\n0.572374 0.493445 0.079312 Al\n0.993445 0.072374 0.579312 Al\n0.579312 0.993445 0.072374 Al\n0.072374 0.579312 0.993445 Al\n0.920688 0.427626 0.506555 Al\n0.506555 0.920688 0.427626 Al\n0.427626 0.506555 0.920688 Al\n0.006555 0.927626 0.420688 Al\n0.420688 0.006555 0.927626 Al\n0.927626 0.420688 0.006555 Al\n0.979559 0.520441 0.250000 Al\n0.250000 0.979559 0.520441 Al\n0.520441 0.250000 0.979559 Al\n0.750000 0.020441 0.479559 Al\n0.479559 0.750000 0.020441 Al\n0.020441 0.479559 0.750000 Al\n0.109464 0.449996 0.375162 P\n0.375162 0.109464 0.449996 P\n0.449996 0.375162 0.109464 P\n0.875162 0.949996 0.609464 P\n0.609464 0.875162 0.949996 P\n0.949996 0.609464 0.875162 P\n0.890536 0.550004 0.624838 P\n0.624838 0.890536 0.550004 P\n0.550004 0.624838 0.890536 P\n0.124838 0.050004 0.390536 P\n0.390536 0.124838 0.050004 P\n0.050004 0.390536 0.124838 P\n0.203252 0.471626 0.615190 P\n0.615190 0.203252 0.471626 P\n0.471626 0.615190 0.203252 P\n0.115190 0.971626 0.703252 P\n0.703252 0.115190 0.971626 P\n0.971626 0.703252 0.115190 P\n0.796748 0.528374 0.384810 P\n0.384810 0.796748 0.528374 P\n0.528374 0.384810 0.796748 P\n0.884810 0.028374 0.296748 P\n0.296748 0.884810 0.028374 P\n0.028374 0.296748 0.884810 P\n0.615494 0.884506 0.250000 P\n0.250000 0.615494 0.884506 P\n0.884506 0.250000 0.615494 P\n0.750000 0.384506 0.115494 P\n0.115494 0.750000 0.384506 P\n0.384506 0.115494 0.750000 P\n",
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{
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"structure_string": "Mg1 Mn2 N2\n1.0\n3.616112 0.000000 0.000000\n0.000000 3.616112 0.000000\n0.000000 0.000000 5.096834\nMg Mn N\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.746116 Mn\n0.500000 0.500000 0.253884 Mn\n0.500000 0.000000 0.252398 N\n0.000000 0.500000 0.747602 N\n",
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{
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{
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"created_at": "2022-09-04T14:40:13.201744Z",
"structure_string": "Cs12 La4 Br24\n1.0\n4.443370 14.541845 0.000000\n-4.443370 14.541845 0.000000\n0.000000 2.236430 14.037968\nCs La Br\n12 4 24\ndirect\n0.163052 0.527286 0.645608 Cs\n0.472714 0.836948 0.854392 Cs\n0.836948 0.472714 0.354392 Cs\n0.527286 0.163052 0.145608 Cs\n0.668670 0.233183 0.426341 Cs\n0.766817 0.331330 0.073659 Cs\n0.331330 0.766817 0.573659 Cs\n0.233183 0.668670 0.926341 Cs\n0.341865 0.980710 0.199659 Cs\n0.019290 0.658135 0.300341 Cs\n0.658135 0.019290 0.800341 Cs\n0.980710 0.341865 0.699659 Cs\n0.500000 0.000000 0.500000 La\n0.000000 0.500000 0.000000 La\n0.198619 0.801381 0.250000 La\n0.801381 0.198619 0.750000 La\n0.375083 0.280225 0.419681 Br\n0.719775 0.624917 0.080319 Br\n0.624917 0.719775 0.580319 Br\n0.280225 0.375083 0.919681 Br\n0.489575 0.631406 0.320407 Br\n0.368594 0.510425 0.179593 Br\n0.510425 0.368594 0.679593 Br\n0.631406 0.489575 0.820407 Br\n0.781651 0.867809 0.533873 Br\n0.132191 0.218349 0.966127 Br\n0.218349 0.132191 0.466127 Br\n0.867809 0.781651 0.033873 Br\n0.362606 0.138055 0.691208 Br\n0.861945 0.637394 0.808792 Br\n0.637394 0.861945 0.308792 Br\n0.138055 0.362606 0.191208 Br\n0.169964 0.715979 0.438081 Br\n0.284021 0.830036 0.061919 Br\n0.830036 0.284021 0.561919 Br\n0.715979 0.169964 0.938081 Br\n0.010432 0.110595 0.295515 Br\n0.889405 0.989568 0.204485 Br\n0.989568 0.889405 0.704485 Br\n0.110595 0.010432 0.795515 Br\n",
"nsites": 40,
"nelements": 3,
"elements": [
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"La",
"Br"
],
"chemical_system": "Br-Cs-La",
"density": 3.7237745287254453,
"density_atomic": 0.022049246761130407,
"volume": 1814.120928181281,
"volume_molar": 27.31222896292381,
"formula_full": "Cs12 La4 Br24",
"formula_reduced": "Cs3LaBr6",
"formula_anonymous": "AB3C6",
"energy": -159.72748277,
"energy_per_atom": -3.9931870692499998,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.91148277,
"band_gap": 3.784,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002881,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.539000Z",
"spacegroup": 15
},
{
"id": "mp-14791",
"created_at": "2022-09-04T14:40:13.205582Z",
"structure_string": "Ge2 Te5 As2\n1.0\n2.082132 -3.606359 0.000000\n2.082132 3.606359 0.000000\n0.000000 0.000000 16.965002\nGe Te As\n2 5 2\ndirect\n0.333333 0.666667 0.105410 Ge\n0.666667 0.333333 0.894590 Ge\n0.666667 0.333333 0.208294 Te\n0.333333 0.666667 0.408853 Te\n0.666667 0.333333 0.591147 Te\n0.000000 0.000000 0.000000 Te\n0.333333 0.666667 0.791706 Te\n0.000000 0.000000 0.317853 As\n0.000000 0.000000 0.682147 As\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Ge",
"Te",
"As"
],
"chemical_system": "As-Ge-Te",
"density": 6.081727514477975,
"density_atomic": 0.0353249359269251,
"volume": 254.77753218343673,
"volume_molar": 17.047846236600957,
"formula_full": "Ge2 Te5 As2",
"formula_reduced": "Ge2Te5As2",
"formula_anonymous": "A2B2C5",
"energy": -36.71149504,
"energy_per_atom": -4.079055004444445,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.60149504,
"band_gap": 0.4092000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.71e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.405000Z",
"spacegroup": 164
},
{
"id": "mp-554442",
"created_at": "2022-09-04T14:40:13.208626Z",
"structure_string": "Li4 Au4 F16\n1.0\n6.642388 0.000000 0.000000\n0.000000 4.987712 0.000000\n0.000000 0.500792 10.144249\nLi Au F\n4 4 16\ndirect\n0.416958 0.500000 0.250000 Li\n0.899594 0.000000 0.750000 Li\n0.583042 0.500000 0.750000 Li\n0.100406 0.000000 0.250000 Li\n0.000000 0.500000 0.500000 Au\n0.000000 0.500000 0.000000 Au\n0.500000 0.000000 0.000000 Au\n0.500000 0.000000 0.500000 Au\n0.918206 0.795625 0.376068 F\n0.081794 0.204375 0.623932 F\n0.593719 0.293489 0.378570 F\n0.081794 0.795625 0.876068 F\n0.641582 0.177794 0.641955 F\n0.153617 0.322943 0.362754 F\n0.846383 0.677057 0.637246 F\n0.846383 0.322943 0.862754 F\n0.358418 0.177794 0.141955 F\n0.153617 0.677057 0.137246 F\n0.918206 0.204375 0.123932 F\n0.593719 0.706511 0.121430 F\n0.641582 0.822206 0.858045 F\n0.358418 0.822206 0.358045 F\n0.406281 0.706511 0.621430 F\n0.406281 0.293489 0.878570 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"Au",
"F"
],
"chemical_system": "Au-F-Li",
"density": 5.531823453075376,
"density_atomic": 0.07141110149911109,
"volume": 336.08219865224663,
"volume_molar": 8.433059613392132,
"formula_full": "Li4 Au4 F16",
"formula_reduced": "LiAuF4",
"formula_anonymous": "ABC4",
"energy": -99.81167812,
"energy_per_atom": -4.158819921666667,
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"formation_energy": null,
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"energy_uncorrected": -92.41967812,
"band_gap": 1.9809,
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"total_magnetization": 0.001057,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:50.524000Z",
"spacegroup": 13
}
]
}