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"results": [
{
"id": "mp-998344",
"created_at": "2022-09-04T14:41:23.013581Z",
"structure_string": "Cs1 Ag1 Br3\n1.0\n-0.003471 -5.494831 -0.002843\n-5.497825 -0.001625 -0.001137\n-0.001353 -0.002313 -5.494481\nCs Ag Br\n1 1 3\ndirect\n0.994011 0.000431 0.001464 Cs\n0.484736 0.499160 0.495339 Ag\n0.486964 0.999292 0.494715 Br\n0.984850 0.502902 0.502975 Br\n0.489436 0.498215 0.995506 Br\n",
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"elements": [
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"Ag",
"Br"
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"chemical_system": "Ag-Br-Cs",
"density": 4.806819244203732,
"density_atomic": 0.030123003665154056,
"volume": 165.98610336405272,
"volume_molar": 19.9918335732447,
"formula_full": "Cs1 Ag1 Br3",
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{
"id": "mp-998350",
"created_at": "2022-09-04T14:43:47.473742Z",
"structure_string": "Ba1 Zr1 Se3\n1.0\n5.287383 0.000000 0.000000\n0.003576 5.296392 0.000000\n0.007950 0.010054 5.309462\nBa Zr Se\n1 1 3\ndirect\n0.998643 0.998478 0.998673 Ba\n0.476578 0.490069 0.476727 Zr\n0.488317 0.998506 0.502693 Se\n0.983845 0.511636 0.518540 Se\n0.492614 0.501310 0.993370 Se\n",
"nsites": 5,
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"elements": [
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"Zr",
"Se"
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"chemical_system": "Ba-Se-Zr",
"density": 5.197960744971479,
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"volume": 148.68645536701626,
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"formula_full": "Ba1 Zr1 Se3",
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"energy": -30.16920523,
"energy_per_atom": -6.033841046,
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"updated_at": "2021-11-28T01:36:20.837000Z",
"spacegroup": 1
},
{
"id": "mp-998352",
"created_at": "2022-09-04T14:48:21.843840Z",
"structure_string": "Ba1 Hf1 S3\n1.0\n0.000596 -5.009600 0.003822\n-5.011652 0.000000 -0.000355\n0.000000 0.000000 -5.012407\nBa Hf S\n1 1 3\ndirect\n0.991372 0.997375 0.994050 Ba\n0.487502 0.498011 0.495087 Hf\n0.485634 0.000164 0.497343 S\n0.987287 0.504596 0.505140 S\n0.488205 0.499853 0.998376 S\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"Hf",
"S"
],
"chemical_system": "Ba-Hf-S",
"density": 5.436616236620325,
"density_atomic": 0.03973193529113634,
"volume": 125.84335405165709,
"volume_molar": 15.156927836191905,
"formula_full": "Ba1 Hf1 S3",
"formula_reduced": "BaHfS3",
"formula_anonymous": "ABC3",
"energy": -34.8454708,
"energy_per_atom": -6.96909416,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -33.3364708,
"band_gap": 0.8438999999999997,
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"total_magnetization": 4.93e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:01.764000Z",
"spacegroup": 160
},
{
"id": "mp-998358",
"created_at": "2022-09-04T14:39:36.567631Z",
"structure_string": "Mg1 Ag1 F3\n1.0\n3.988217 0.000000 0.000000\n0.000000 3.988217 0.000000\n0.000000 0.000000 3.988217\nMg Ag F\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Ag\n0.500000 0.000000 0.000000 F\n0.000000 0.500000 0.000000 F\n0.000000 0.000000 0.500000 F\n",
"nsites": 5,
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"elements": [
"Mg",
"Ag",
"F"
],
"chemical_system": "Ag-F-Mg",
"density": 4.951780314335952,
"density_atomic": 0.07881949776627348,
"volume": 63.436080433127024,
"volume_molar": 7.640420112619454,
"formula_full": "Mg1 Ag1 F3",
"formula_reduced": "MgAgF3",
"formula_anonymous": "ABC3",
"energy": -23.9577018,
"energy_per_atom": -4.79154036,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -22.5717018,
"band_gap": 2.1127,
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"total_magnetization": 2.03e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.821000Z",
"spacegroup": 221
},
{
"id": "mp-998361",
"created_at": "2022-09-04T14:42:28.849091Z",
"structure_string": "Ba1 Hf1 S3\n1.0\n2.893154 -5.011090 0.000000\n2.893154 5.011090 0.000000\n0.000000 0.000000 4.091538\nBa Hf S\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Hf\n0.500000 0.500000 0.000000 S\n0.500000 0.000000 0.500000 S\n0.000000 0.500000 0.500000 S\n",
"nsites": 5,
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"elements": [
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"Hf",
"S"
],
"chemical_system": "Ba-Hf-S",
"density": 5.7668495824796535,
"density_atomic": 0.042145350061941436,
"volume": 118.6370499391143,
"volume_molar": 14.288980281689915,
"formula_full": "Ba1 Hf1 S3",
"formula_reduced": "BaHfS3",
"formula_anonymous": "ABC3",
"energy": -27.13260831,
"energy_per_atom": -5.426521662,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -25.62360831,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.4779224,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.350000Z",
"spacegroup": 65
},
{
"id": "mp-998363",
"created_at": "2022-09-04T14:44:06.256629Z",
"structure_string": "Ni1 Bi1 O3\n1.0\n2.730882 2.809749 0.000000\n-2.730882 2.809749 0.000000\n0.000000 0.067978 3.870321\nNi Bi O\n1 1 3\ndirect\n0.508808 0.508808 0.507451 Ni\n0.936596 0.936596 0.968949 Bi\n0.017808 0.551015 0.521718 O\n0.551015 0.017808 0.521718 O\n0.539177 0.539177 0.009989 O\n",
"nsites": 5,
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"elements": [
"Ni",
"Bi",
"O"
],
"chemical_system": "Bi-Ni-O",
"density": 8.825467439361974,
"density_atomic": 0.08418264402766393,
"volume": 59.39466570278917,
"volume_molar": 7.153660745106814,
"formula_full": "Ni1 Bi1 O3",
"formula_reduced": "NiBiO3",
"formula_anonymous": "ABC3",
"energy": -30.648099980000005,
"energy_per_atom": -6.129619996000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.04609998,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 1.0053986,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.608000Z",
"spacegroup": 8
},
{
"id": "mp-998365",
"created_at": "2022-09-04T14:41:05.498492Z",
"structure_string": "Ni1 Ag1 F3\n1.0\n4.003954 0.000000 0.000000\n0.000000 4.003954 0.000000\n0.000000 0.000000 4.003954\nNi Ag F\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ag\n0.500000 0.000000 0.000000 F\n0.000000 0.500000 0.000000 F\n0.000000 0.000000 0.500000 F\n",
"nsites": 5,
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"elements": [
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"Ag",
"F"
],
"chemical_system": "Ag-F-Ni",
"density": 5.783220649807447,
"density_atomic": 0.07789377758975388,
"volume": 64.1899796712093,
"volume_molar": 7.731221859231219,
"formula_full": "Ni1 Ag1 F3",
"formula_reduced": "NiAgF3",
"formula_anonymous": "ABC3",
"energy": -23.51461391,
"energy_per_atom": -4.702922782,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.58761391,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 2.0044072,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.304000Z",
"spacegroup": 221
},
{
"id": "mp-998366",
"created_at": "2022-09-04T14:40:37.277102Z",
"structure_string": "Rb1 Se1 Br3\n1.0\n5.523112 0.000000 0.000000\n0.000000 5.523112 0.000000\n0.000000 0.000000 5.517727\nRb Se Br\n1 1 3\ndirect\n0.500000 0.500000 0.997446 Rb\n0.000000 0.000000 0.485512 Se\n0.000000 0.500000 0.485084 Br\n0.000000 0.000000 0.985393 Br\n0.500000 0.000000 0.485084 Br\n",
"nsites": 5,
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"elements": [
"Rb",
"Se",
"Br"
],
"chemical_system": "Br-Rb-Se",
"density": 3.987060358282739,
"density_atomic": 0.029705857607308473,
"volume": 168.31697189479087,
"volume_molar": 20.27256994094789,
"formula_full": "Rb1 Se1 Br3",
"formula_reduced": "RbSeBr3",
"formula_anonymous": "ABC3",
"energy": -14.81937645,
"energy_per_atom": -2.96387529,
"energy_above_hull": null,
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"energy_uncorrected": -13.21737645,
"band_gap": 0.0,
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"total_magnetization": 0.0017784,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.278000Z",
"spacegroup": 99
},
{
"id": "mp-998367",
"created_at": "2022-09-04T14:46:05.184959Z",
"structure_string": "Y1 Re1 N3\n1.0\n3.938282 0.000000 0.000000\n0.130645 3.948406 0.000000\n0.064634 0.018082 3.950000\nY Re N\n1 1 3\ndirect\n0.934524 0.959600 0.980808 Y\n0.521204 0.502489 0.502834 Re\n0.536712 0.507644 0.004486 N\n0.029315 0.513896 0.507571 N\n0.539003 0.006366 0.505268 N\n",
"nsites": 5,
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"elements": [
"Y",
"Re",
"N"
],
"chemical_system": "N-Re-Y",
"density": 8.573630359615676,
"density_atomic": 0.08140372810150727,
"volume": 61.4222483000434,
"volume_molar": 7.397868501170641,
"formula_full": "Y1 Re1 N3",
"formula_reduced": "YReN3",
"formula_anonymous": "ABC3",
"energy": -47.73220114,
"energy_per_atom": -9.546440228,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -46.64920114,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 4.67e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.550000Z",
"spacegroup": 1
},
{
"id": "mp-998391",
"created_at": "2022-09-04T14:40:18.842693Z",
"structure_string": "Rb1 Tl1 Br3\n1.0\n4.126982 4.126446 0.000000\n-4.126982 4.126446 0.000000\n0.000000 0.004884 5.833032\nRb Tl Br\n1 1 3\ndirect\n0.997365 0.997365 0.001114 Rb\n0.495263 0.495263 0.517228 Tl\n0.999310 0.495774 0.514676 Br\n0.508694 0.508694 0.015967 Br\n0.495774 0.999310 0.514676 Br\n",
"nsites": 5,
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"elements": [
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"Tl",
"Br"
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"density": 4.426227354011799,
"density_atomic": 0.025167316388578557,
"volume": 198.67036766260475,
"volume_molar": 23.92841837810316,
"formula_full": "Rb1 Tl1 Br3",
"formula_reduced": "RbTlBr3",
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"energy": -15.22898073,
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"updated_at": "2021-11-28T01:34:59.145000Z",
"spacegroup": 8
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{
"id": "mp-998397",
"created_at": "2022-09-04T14:43:37.292358Z",
"structure_string": "K2 Cr2 Cl6\n1.0\n6.052481 -3.520403 0.000000\n6.052481 3.520403 0.000000\n4.004852 0.000000 5.743424\nK Cr Cl\n2 2 6\ndirect\n0.739350 0.739350 0.739350 K\n0.239350 0.239350 0.239350 K\n0.995336 0.995336 0.995336 Cr\n0.495336 0.495336 0.495336 Cr\n0.745892 0.200890 0.290032 Cl\n0.200890 0.290032 0.745892 Cl\n0.290032 0.745892 0.200890 Cl\n0.790032 0.700890 0.245892 Cl\n0.245892 0.790032 0.700890 Cl\n0.700890 0.245892 0.790032 Cl\n",
"nsites": 10,
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"elements": [
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"Cr",
"Cl"
],
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"density": 2.679273311196968,
"density_atomic": 0.04085764291755757,
"volume": 244.75224917350153,
"volume_molar": 14.7393249584942,
"formula_full": "K2 Cr2 Cl6",
"formula_reduced": "KCrCl3",
"formula_anonymous": "ABC3",
"energy": -49.9546839,
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"updated_at": "2021-11-28T01:36:19.531000Z",
"spacegroup": 161
},
{
"id": "mp-998398",
"created_at": "2022-09-04T14:43:17.609791Z",
"structure_string": "In1 Sn1 Br3\n1.0\n5.932798 0.000000 0.000000\n0.168446 5.957245 0.000000\n0.290729 0.507085 5.957122\nIn Sn Br\n1 1 3\ndirect\n0.079587 0.105284 0.117589 In\n0.487889 0.495695 0.480143 Sn\n0.992828 0.478537 0.449512 Br\n0.461960 0.453697 0.951429 Br\n0.477733 0.976788 0.441330 Br\n",
"nsites": 5,
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"elements": [
"In",
"Sn",
"Br"
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"chemical_system": "Br-In-Sn",
"density": 3.7324072606654997,
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"volume": 210.5433445485441,
"volume_molar": 25.358433139050224,
"formula_full": "In1 Sn1 Br3",
"formula_reduced": "InSnBr3",
"formula_anonymous": "ABC3",
"energy": -16.91774402,
"energy_per_atom": -3.383548804,
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"band_gap": 1.0975,
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"updated_at": "2021-11-28T01:36:04.746000Z",
"spacegroup": 1
}
]
}