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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_per_atom&page=44",
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"results": [
{
"id": "mp-1096478",
"created_at": "2022-09-04T14:47:30.326282Z",
"structure_string": "Ca1 Sc1 Hg2\n1.0\n-6.114135 6.224303 8.874188\n6.114135 -6.224303 8.874188\n6.114135 6.224303 -8.874188\nCa Sc Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.500000 Sc\n0.000000 0.258701 0.258701 Hg\n0.000000 0.741299 0.741299 Hg\n",
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"volume": 1350.8725165819108,
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{
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"created_at": "2022-09-04T14:46:52.215564Z",
"structure_string": "Sr1 Li1 Tl2\n1.0\n-6.168236 6.889960 9.761463\n6.168236 -6.889960 9.761463\n6.168236 6.889960 -9.761463\nSr Li Tl\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Li\n0.000000 0.222286 0.222286 Tl\n0.000000 0.777714 0.777714 Tl\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Li-Sr-Tl",
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"density_atomic": 0.0024105014953931594,
"volume": 1659.405732643028,
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"formula_full": "Sr1 Li1 Tl2",
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"updated_at": "2021-11-28T01:37:43.083000Z",
"spacegroup": 71
},
{
"id": "mp-974768",
"created_at": "2022-09-04T14:46:24.816906Z",
"structure_string": "Rb4 Mg2\n1.0\n4.053241 -8.919046 0.000000\n4.053241 8.919046 0.000000\n0.000000 0.000000 5.617959\nRb Mg\n4 2\ndirect\n0.591996 0.868070 0.250000 Rb\n0.131930 0.408004 0.750000 Rb\n0.408004 0.131930 0.750000 Rb\n0.868070 0.591996 0.250000 Rb\n0.908593 0.908593 0.750000 Mg\n0.091407 0.091407 0.250000 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Rb",
"Mg"
],
"chemical_system": "Mg-Rb",
"density": 1.5963195588575336,
"density_atomic": 0.014771406794544745,
"volume": 406.19015395445416,
"volume_molar": 40.76890470732989,
"formula_full": "Rb4 Mg2",
"formula_reduced": "Rb2Mg",
"formula_anonymous": "AB2",
"energy": -6.03363238,
"energy_per_atom": -1.0056053966666667,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -6.03363238,
"band_gap": 0.0,
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"total_magnetization": 0.0011324,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.018000Z",
"spacegroup": 63
},
{
"id": "mp-673171",
"created_at": "2022-09-04T14:48:17.792638Z",
"structure_string": "Br1\n1.0\n-1.880400 1.880400 1.880400\n1.880400 -1.880400 1.880400\n1.880400 1.880400 -1.880400\nBr\n1\ndirect\n0.000000 0.000000 0.000000 Br\n",
"nsites": 1,
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"elements": [
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],
"chemical_system": "Br",
"density": 4.988924128677636,
"density_atomic": 0.03760012434200997,
"volume": 26.595656729856003,
"volume_molar": 16.016278843183418,
"formula_full": "Br1",
"formula_reduced": "Br",
"formula_anonymous": "A",
"energy": -1.00736911,
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"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -1.00736911,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:51.788000Z",
"spacegroup": 229
},
{
"id": "mp-1186879",
"created_at": "2022-09-04T14:48:01.830314Z",
"structure_string": "Rb3 Sr1\n1.0\n-3.411771 3.411771 6.932460\n3.411771 -3.411771 6.932460\n3.411771 3.411771 -6.932460\nRb Sr\n3 1\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Sr\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"Sr"
],
"chemical_system": "Rb-Sr",
"density": 1.769823553917926,
"density_atomic": 0.0123923274588187,
"volume": 322.7803665850919,
"volume_molar": 48.5957200534956,
"formula_full": "Rb3 Sr1",
"formula_reduced": "Rb3Sr",
"formula_anonymous": "AB3",
"energy": -4.03368301,
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"energy_above_hull": null,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.903000Z",
"spacegroup": 139
},
{
"id": "mp-1095744",
"created_at": "2022-09-04T14:44:07.458479Z",
"structure_string": "Na1 Y1 Hg2\n1.0\n-6.127312 6.280171 8.649224\n6.127312 -6.280171 8.649224\n6.127312 6.280171 -8.649224\nNa Y Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.000000 0.500000 Y\n0.754705 0.000000 0.754705 Hg\n0.245295 0.000000 0.245295 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Y",
"Hg"
],
"chemical_system": "Hg-Na-Y",
"density": 0.6399585936257911,
"density_atomic": 0.003004563528570077,
"volume": 1331.3081790298068,
"volume_molar": 200.4331312264194,
"formula_full": "Na1 Y1 Hg2",
"formula_reduced": "NaYHg2",
"formula_anonymous": "ABC2",
"energy": -4.03397519,
"energy_per_atom": -1.0084937975,
"energy_above_hull": null,
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"energy_uncorrected": -4.03397519,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 2.0014008,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.626000Z",
"spacegroup": 71
},
{
"id": "mp-1097135",
"created_at": "2022-09-04T14:41:04.366046Z",
"structure_string": "Ca2 Tl1 In1\n1.0\n-6.356433 7.968901 11.423965\n6.356433 -7.968901 11.423965\n6.356433 7.968901 -11.423965\nCa Tl In\n2 1 1\ndirect\n0.000000 0.249030 0.249030 Ca\n0.000000 0.750970 0.750970 Ca\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 In\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"Tl",
"In"
],
"chemical_system": "Ca-In-Tl",
"density": 0.28649824408972874,
"density_atomic": 0.001728109393765856,
"volume": 2314.668281087977,
"volume_molar": 348.48145503547613,
"formula_full": "Ca2 Tl1 In1",
"formula_reduced": "Ca2TlIn",
"formula_anonymous": "ABC2",
"energy": -4.04066587,
"energy_per_atom": -1.0101664675,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:22.411000Z",
"spacegroup": 71
},
{
"id": "mp-1093549",
"created_at": "2022-09-04T14:47:12.013538Z",
"structure_string": "Ba1 Hg2 Sb1\n1.0\n-5.880127 7.010871 9.789373\n5.880127 -7.010871 9.789373\n5.880127 7.010871 -9.789373\nBa Hg Sb\n1 2 1\ndirect\n0.000000 0.500000 0.500000 Ba\n0.000000 0.228019 0.228019 Hg\n0.000000 0.771981 0.771981 Hg\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"Hg",
"Sb"
],
"chemical_system": "Ba-Hg-Sb",
"density": 0.6791960306576301,
"density_atomic": 0.0024779152080397866,
"volume": 1614.260240633615,
"volume_molar": 243.0325598091775,
"formula_full": "Ba1 Hg2 Sb1",
"formula_reduced": "BaHg2Sb",
"formula_anonymous": "ABC2",
"energy": -4.04515391,
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"energy_above_hull": null,
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"energy_uncorrected": -3.85315391,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.673000Z",
"spacegroup": 71
},
{
"id": "mp-973450",
"created_at": "2022-09-04T14:47:06.792392Z",
"structure_string": "Hg3 C1\n1.0\n4.282168 0.000000 0.000000\n0.000000 4.282168 0.000000\n0.000000 0.000000 4.282168\nHg C\n3 1\ndirect\n0.000000 0.500000 0.500000 Hg\n0.500000 0.000000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n0.000000 0.000000 0.000000 C\n",
"nsites": 4,
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"elements": [
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"C"
],
"chemical_system": "C-Hg",
"density": 12.97989622939407,
"density_atomic": 0.05094116655712185,
"volume": 78.52195523466627,
"volume_molar": 11.821756679339478,
"formula_full": "Hg3 C1",
"formula_reduced": "Hg3C",
"formula_anonymous": "AB3",
"energy": -4.04793722,
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"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.849000Z",
"spacegroup": 221
},
{
"id": "mp-1247841",
"created_at": "2022-09-04T14:42:17.093134Z",
"structure_string": "Ag7 P1 Se6\n1.0\n24.171598 2.679475 17.301880\n10.311375 23.984696 17.947361\n0.412701 0.987343 33.999971\nAg P Se\n7 1 6\ndirect\n0.270281 0.791274 0.270491 Ag\n0.540907 0.266101 0.266115 Ag\n0.369748 0.370207 0.890052 Ag\n0.541464 0.926404 0.266061 Ag\n0.805903 0.654339 0.269851 Ag\n0.926712 0.266498 0.540676 Ag\n0.911855 0.555138 0.266673 Ag\n0.750023 0.750247 0.749874 P\n0.311105 0.229750 0.229705 Se\n0.500020 0.500281 0.499904 Se\n0.394980 0.868361 0.868334 Se\n0.868426 0.868233 0.394642 Se\n0.868447 0.394406 0.868555 Se\n0.868329 0.867962 0.868666 Se\n",
"nsites": 14,
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"elements": [
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"P",
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"density_atomic": 0.0007621765129591865,
"volume": 18368.44846562424,
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"formula_full": "Ag7 P1 Se6",
"formula_reduced": "Ag7PSe6",
"formula_anonymous": "AB6C7",
"energy": -14.18568429,
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"updated_at": "2021-11-28T01:35:46.690000Z",
"spacegroup": 1
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{
"id": "mp-1097341",
"created_at": "2022-09-04T14:40:36.829506Z",
"structure_string": "La1 Cd2 Ag1\n1.0\n-5.942965 6.377883 8.961954\n5.942965 -6.377883 8.961954\n5.942965 6.377883 -8.961954\nLa Cd Ag\n1 2 1\ndirect\n0.000000 0.500000 0.500000 La\n0.000000 0.231785 0.231785 Cd\n0.000000 0.768215 0.768215 Cd\n0.000000 0.000000 0.000000 Ag\n",
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"volume": 1358.758964313548,
"volume_molar": 204.56594355020007,
"formula_full": "La1 Cd2 Ag1",
"formula_reduced": "LaCd2Ag",
"formula_anonymous": "ABC2",
"energy": -4.0535213,
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"updated_at": "2021-11-28T01:35:06.597000Z",
"spacegroup": 71
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{
"id": "mp-30577",
"created_at": "2022-09-04T14:44:48.422933Z",
"structure_string": "Cs4 K8\n1.0\n4.533248 -7.851816 0.000000\n4.533248 7.851816 0.000000\n0.000000 0.000000 14.847829\nCs K\n4 8\ndirect\n0.333333 0.666667 0.437063 Cs\n0.666667 0.333333 0.937063 Cs\n0.666667 0.333333 0.562937 Cs\n0.333333 0.666667 0.062937 Cs\n0.167987 0.335975 0.750000 K\n0.832013 0.167987 0.250000 K\n0.335975 0.167987 0.250000 K\n0.664025 0.832013 0.750000 K\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.832013 0.664025 0.250000 K\n0.167987 0.832013 0.750000 K\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Cs-K",
"density": 1.326566415691028,
"density_atomic": 0.011352949363076454,
"volume": 1056.9940564544372,
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"formula_full": "Cs4 K8",
"formula_reduced": "CsK2",
"formula_anonymous": "AB2",
"energy": -12.16582409,
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"updated_at": "2021-11-28T01:36:46.514000Z",
"spacegroup": 194
}
]
}