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{
"id": "mp-998418",
"created_at": "2022-09-04T14:39:10.030745Z",
"structure_string": "Mg2 Ag2 F6\n1.0\n4.877713 -2.807206 0.000000\n4.877713 2.807206 0.000000\n3.262119 0.000000 4.585964\nMg Ag F\n2 2 6\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 Ag\n0.750000 0.750000 0.750000 Ag\n0.810939 0.250000 0.689061 F\n0.689061 0.810939 0.250000 F\n0.250000 0.689061 0.810939 F\n0.310939 0.189061 0.750000 F\n0.189061 0.750000 0.310939 F\n0.750000 0.310939 0.189061 F\n",
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{
"id": "mp-998417",
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"structure_string": "Cs1 Sr1 I3\n1.0\n4.576151 4.577025 0.000000\n-4.576151 4.577025 0.000000\n0.000000 0.014678 6.464792\nCs Sr I\n1 1 3\ndirect\n0.001758 0.001758 0.999585 Cs\n0.505731 0.505731 0.517708 Sr\n0.002374 0.499111 0.513510 I\n0.487754 0.487754 0.016780 I\n0.499111 0.002374 0.513510 I\n",
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"formula_full": "Cs1 Sr1 I3",
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{
"id": "mp-998415",
"created_at": "2022-09-04T14:46:18.742090Z",
"structure_string": "Cs1 Se1 Br3\n1.0\n5.575018 0.000000 0.000000\n0.000000 5.559635 0.000000\n0.000000 0.008602 5.560457\nCs Se Br\n1 1 3\ndirect\n0.500000 0.999145 0.995153 Cs\n0.000000 0.503092 0.485835 Se\n0.500000 0.504893 0.486293 Br\n0.000000 0.499682 0.985603 Br\n0.000000 0.003185 0.487116 Br\n",
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"elements": [
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"chemical_system": "Br-Cs-Se",
"density": 4.350892021270131,
"density_atomic": 0.02901128486648471,
"volume": 172.34672724806651,
"volume_molar": 20.75792502026368,
"formula_full": "Cs1 Se1 Br3",
"formula_reduced": "CsSeBr3",
"formula_anonymous": "ABC3",
"energy": -14.91224488,
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"updated_at": "2021-11-28T01:37:34.557000Z",
"spacegroup": 6
},
{
"id": "mp-998414",
"created_at": "2022-09-04T14:46:15.905211Z",
"structure_string": "Cu1 Ag1 F3\n1.0\n4.008428 0.000000 0.000000\n0.000000 4.008428 0.000000\n0.000000 0.000000 4.008428\nCu Ag F\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cu\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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"density": 5.888990141302523,
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"volume": 64.40539697285884,
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"formula_full": "Cu1 Ag1 F3",
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"energy": -20.39845727,
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"updated_at": "2021-11-28T01:37:23.413000Z",
"spacegroup": 221
},
{
"id": "mp-998413",
"created_at": "2022-09-04T14:45:36.629579Z",
"structure_string": "Cs2 Se2 Br6\n1.0\n9.321875 0.000000 0.000000\n0.000000 6.046609 0.000000\n0.000000 1.251440 7.581477\nCs Se Br\n2 2 6\ndirect\n0.250000 0.203452 0.375886 Cs\n0.750000 0.796548 0.624114 Cs\n0.000000 0.000000 0.000000 Se\n0.500000 0.000000 0.000000 Se\n0.977094 0.279645 0.704326 Br\n0.477094 0.720355 0.295674 Br\n0.522906 0.279645 0.704326 Br\n0.022906 0.720355 0.295674 Br\n0.250000 0.863154 0.895937 Br\n0.750000 0.136846 0.104063 Br\n",
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"elements": [
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"chemical_system": "Br-Cs-Se",
"density": 3.509476662930696,
"density_atomic": 0.02340081682165958,
"volume": 427.335510388855,
"volume_molar": 25.734745953081273,
"formula_full": "Cs2 Se2 Br6",
"formula_reduced": "CsSeBr3",
"formula_anonymous": "ABC3",
"energy": -29.7924072,
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"updated_at": "2021-11-28T01:37:07.628000Z",
"spacegroup": 11
},
{
"id": "mp-998412",
"created_at": "2022-09-04T14:40:08.493712Z",
"structure_string": "K1 Ge1 Br3\n1.0\n3.937240 3.989831 0.000000\n-3.937240 3.989831 0.000000\n0.000000 0.132776 5.590470\nK Ge Br\n1 1 3\ndirect\n0.001847 0.001847 0.000595 K\n0.521622 0.521622 0.533423 Ge\n0.985440 0.501855 0.513643 Br\n0.494286 0.494286 0.000787 Br\n0.501855 0.985440 0.513643 Br\n",
"nsites": 5,
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"elements": [
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"Ge",
"Br"
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"chemical_system": "Br-Ge-K",
"density": 3.322678412891685,
"density_atomic": 0.02846723577922971,
"volume": 175.64051665487327,
"volume_molar": 21.154638289095423,
"formula_full": "K1 Ge1 Br3",
"formula_reduced": "KGeBr3",
"formula_anonymous": "ABC3",
"energy": -17.47504145,
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"band_gap": 0.9083,
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"total_magnetization": 5.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.687000Z",
"spacegroup": 8
},
{
"id": "mp-9984",
"created_at": "2022-09-04T14:42:23.303268Z",
"structure_string": "Sn2 S4\n1.0\n1.850421 -3.205023 0.000000\n1.850421 3.205023 0.000000\n0.000000 0.000000 13.328174\nSn S\n2 4\ndirect\n0.333333 0.666667 0.625021 Sn\n0.666667 0.333333 0.125021 Sn\n0.666667 0.333333 0.735859 S\n0.333333 0.666667 0.235859 S\n0.000000 0.000000 0.014121 S\n0.000000 0.000000 0.514121 S\n",
"nsites": 6,
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"elements": [
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"density": 3.841032282604105,
"density_atomic": 0.03795324394695857,
"volume": 158.08925340835899,
"volume_molar": 15.867262277807457,
"formula_full": "Sn2 S4",
"formula_reduced": "SnS2",
"formula_anonymous": "AB2",
"energy": -28.82108199,
"energy_per_atom": -4.803513665,
"energy_above_hull": null,
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"energy_uncorrected": -26.809081990000003,
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"updated_at": "2021-11-28T01:35:45.141000Z",
"spacegroup": 186
},
{
"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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"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,
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"updated_at": "2021-11-28T01:36:04.746000Z",
"spacegroup": 1
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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",
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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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"spacegroup": 161
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{
"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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"density": 4.426227354011799,
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"volume": 198.67036766260475,
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"formula_full": "Rb1 Tl1 Br3",
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"updated_at": "2021-11-28T01:34:59.145000Z",
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{
"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",
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"volume": 61.4222483000434,
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"formula_full": "Y1 Re1 N3",
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"total_magnetization": 4.67e-05,
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"updated_at": "2021-11-28T01:37:18.550000Z",
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{
"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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"density": 3.987060358282739,
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"volume": 168.31697189479087,
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"formula_full": "Rb1 Se1 Br3",
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"energy": -14.81937645,
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"updated_at": "2021-11-28T01:35:00.278000Z",
"spacegroup": 99
}
]
}