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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_per_atom&page=12156",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_per_atom&page=12154",
"results": [
{
"id": "mp-1095780",
"created_at": "2022-09-04T14:44:52.497276Z",
"structure_string": "La2 Zn1 Hg1\n1.0\n-6.060998 6.181054 8.445720\n6.060998 -6.181054 8.445720\n6.060998 6.181054 -8.445720\nLa Zn Hg\n2 1 1\ndirect\n0.000000 0.242658 0.242658 La\n0.000000 0.757342 0.757342 La\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Hg\n",
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],
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"density": 0.7134982134475822,
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"volume": 1265.6200578443954,
"volume_molar": 190.54355342545728,
"formula_full": "La2 Zn1 Hg1",
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"spacegroup": 71
},
{
"id": "mp-1097112",
"created_at": "2022-09-04T14:48:12.771373Z",
"structure_string": "Ba1 Na1 Tl2\n1.0\n-6.315357 7.230269 10.286425\n6.315357 -7.230269 10.286425\n6.315357 7.230269 -10.286425\nBa Na Tl\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Na\n0.000000 0.243371 0.243371 Tl\n0.000000 0.756629 0.756629 Tl\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ba-Na-Tl",
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"volume": 1878.7838416347613,
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"formula_full": "Ba1 Na1 Tl2",
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"updated_at": "2021-11-28T01:38:42.763000Z",
"spacegroup": 71
},
{
"id": "mp-1097180",
"created_at": "2022-09-04T14:47:06.942959Z",
"structure_string": "La2 Cd1 Hg1\n1.0\n-5.867879 6.095231 8.961507\n5.867879 -6.095231 8.961507\n5.867879 6.095231 -8.961507\nLa Cd Hg\n2 1 1\ndirect\n0.000000 0.252275 0.252275 La\n0.000000 0.747725 0.747725 La\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Hg\n",
"nsites": 4,
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"elements": [
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"Hg"
],
"chemical_system": "Cd-Hg-La",
"density": 0.7652194535487743,
"density_atomic": 0.003119949988250756,
"volume": 1282.07183290225,
"volume_molar": 193.02042605421374,
"formula_full": "La2 Cd1 Hg1",
"formula_reduced": "La2CdHg",
"formula_anonymous": "ABC2",
"energy": -3.8940059,
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"total_magnetization": 0.0008857,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.113000Z",
"spacegroup": 71
},
{
"id": "mp-1186853",
"created_at": "2022-09-04T14:42:38.148736Z",
"structure_string": "Rb20\n1.0\n12.299084 0.000000 0.000000\n0.000000 12.299084 0.000000\n0.000000 0.000000 12.299084\nRb\n20\ndirect\n0.875000 0.702783 0.047217 Rb\n0.062768 0.062768 0.062768 Rb\n0.202783 0.452783 0.125000 Rb\n0.812768 0.312768 0.187232 Rb\n0.452783 0.125000 0.202783 Rb\n0.547217 0.625000 0.297217 Rb\n0.187232 0.812768 0.312768 Rb\n0.797217 0.952783 0.375000 Rb\n0.937232 0.562768 0.437232 Rb\n0.125000 0.202783 0.452783 Rb\n0.625000 0.297217 0.547217 Rb\n0.437232 0.937232 0.562768 Rb\n0.297217 0.547217 0.625000 Rb\n0.687232 0.687232 0.687232 Rb\n0.047217 0.875000 0.702783 Rb\n0.952783 0.375000 0.797217 Rb\n0.312768 0.187232 0.812768 Rb\n0.702783 0.047217 0.875000 Rb\n0.562768 0.437232 0.937232 Rb\n0.375000 0.797217 0.952783 Rb\n",
"nsites": 20,
"nelements": 1,
"elements": [
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],
"chemical_system": "Rb",
"density": 1.5256795155159333,
"density_atomic": 0.010750079913441882,
"volume": 1860.451286040398,
"volume_molar": 56.0194976082915,
"formula_full": "Rb20",
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"energy": -19.46084984,
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"updated_at": "2021-11-28T01:35:51.866000Z",
"spacegroup": 213
},
{
"id": "mp-1040",
"created_at": "2022-09-04T14:48:03.280877Z",
"structure_string": "Rb2 Cd26\n1.0\n0.000000 7.074506 7.074506\n7.074506 0.000000 7.074506\n7.074506 7.074506 0.000000\nRb Cd\n2 26\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.441039 0.198820 0.801180 Cd\n0.941039 0.698820 0.058961 Cd\n0.698820 0.941039 0.301180 Cd\n0.301180 0.698820 0.941039 Cd\n0.941039 0.058961 0.301180 Cd\n0.698820 0.058961 0.941039 Cd\n0.301180 0.941039 0.058961 Cd\n0.801180 0.441039 0.198820 Cd\n0.198820 0.801180 0.441039 Cd\n0.441039 0.558961 0.198820 Cd\n0.441039 0.801180 0.558961 Cd\n0.198820 0.558961 0.801180 Cd\n0.558961 0.441039 0.801180 Cd\n0.558961 0.198820 0.441039 Cd\n0.801180 0.198820 0.558961 Cd\n0.058961 0.941039 0.698820 Cd\n0.058961 0.301180 0.941039 Cd\n0.941039 0.301180 0.698820 Cd\n0.058961 0.698820 0.301180 Cd\n0.301180 0.058961 0.698820 Cd\n0.698820 0.301180 0.058961 Cd\n0.198820 0.441039 0.558961 Cd\n0.801180 0.558961 0.441039 Cd\n0.558961 0.801180 0.198820 Cd\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n",
"nsites": 28,
"nelements": 2,
"elements": [
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"Cd"
],
"chemical_system": "Cd-Rb",
"density": 7.2543404836397665,
"density_atomic": 0.03954027431147963,
"volume": 708.1387392365872,
"volume_molar": 15.230397018898797,
"formula_full": "Rb2 Cd26",
"formula_reduced": "RbCd13",
"formula_anonymous": "AB13",
"energy": -27.23211224,
"energy_per_atom": -0.9725754371428571,
"energy_above_hull": null,
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"energy_uncorrected": -27.23211224,
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"updated_at": "2021-11-28T01:38:21.087000Z",
"spacegroup": 226
},
{
"id": "mp-1227899",
"created_at": "2022-09-04T14:44:09.844219Z",
"structure_string": "Ca14 Hg51\n1.0\n6.884407 -11.924143 0.000000\n6.884407 11.924143 0.000000\n0.000000 0.000000 10.259896\nCa Hg\n14 51\ndirect\n0.004570 0.198156 0.500000 Ca\n0.801844 0.806414 0.500000 Ca\n0.193586 0.995430 0.500000 Ca\n0.663317 0.137300 0.500000 Ca\n0.862700 0.526017 0.500000 Ca\n0.473983 0.336683 0.500000 Ca\n0.608523 0.552162 0.000000 Ca\n0.447838 0.056360 0.000000 Ca\n0.943640 0.391477 0.000000 Ca\n0.052511 0.781867 0.000000 Ca\n0.218133 0.270644 0.000000 Ca\n0.729356 0.947489 0.000000 Ca\n0.333333 0.666667 0.307854 Ca\n0.333333 0.666667 0.692146 Ca\n0.955576 0.174705 0.146290 Hg\n0.825295 0.780870 0.146290 Hg\n0.219130 0.044424 0.146290 Hg\n0.712840 0.160089 0.145680 Hg\n0.839911 0.552750 0.145680 Hg\n0.447250 0.287160 0.145680 Hg\n0.712840 0.160089 0.854320 Hg\n0.839911 0.552750 0.854320 Hg\n0.447250 0.287160 0.854320 Hg\n0.955576 0.174705 0.853710 Hg\n0.825295 0.780870 0.853710 Hg\n0.219130 0.044424 0.853710 Hg\n0.512095 0.608775 0.500000 Hg\n0.391225 0.903320 0.500000 Hg\n0.096680 0.487905 0.500000 Hg\n0.156857 0.724671 0.500000 Hg\n0.275329 0.432186 0.500000 Hg\n0.567814 0.843143 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.666667 0.333333 0.000000 Hg\n0.673301 0.560919 0.337747 Hg\n0.439081 0.112383 0.337747 Hg\n0.887617 0.326699 0.337747 Hg\n0.995970 0.773767 0.337386 Hg\n0.226233 0.222204 0.337386 Hg\n0.777796 0.004030 0.337386 Hg\n0.995970 0.773767 0.662614 Hg\n0.226233 0.222204 0.662614 Hg\n0.777796 0.004030 0.662614 Hg\n0.673301 0.560919 0.662253 Hg\n0.439081 0.112383 0.662253 Hg\n0.887617 0.326699 0.662253 Hg\n0.412459 0.475871 0.227810 Hg\n0.524129 0.936588 0.227810 Hg\n0.063412 0.587541 0.227810 Hg\n0.259312 0.856956 0.223444 Hg\n0.143044 0.402356 0.223444 Hg\n0.597644 0.740688 0.223444 Hg\n0.259312 0.856956 0.776556 Hg\n0.143044 0.402356 0.776556 Hg\n0.597644 0.740688 0.776556 Hg\n0.412459 0.475871 0.772190 Hg\n0.524129 0.936588 0.772190 Hg\n0.063412 0.587541 0.772190 Hg\n0.000000 0.000000 0.319728 Hg\n0.666667 0.333333 0.316702 Hg\n0.666667 0.333333 0.683298 Hg\n0.000000 0.000000 0.680272 Hg\n0.314366 0.534567 0.000000 Hg\n0.465433 0.779799 0.000000 Hg\n0.220201 0.685634 0.000000 Hg\n",
"nsites": 65,
"nelements": 2,
"elements": [
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"Hg"
],
"chemical_system": "Ca-Hg",
"density": 10.637790848427937,
"density_atomic": 0.03858750415517727,
"volume": 1684.4831357479486,
"volume_molar": 15.606453155877439,
"formula_full": "Ca14 Hg51",
"formula_reduced": "Ca14Hg51",
"formula_anonymous": "A14B51",
"energy": -63.15986163,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.059000Z",
"spacegroup": 174
},
{
"id": "mp-70",
"created_at": "2022-09-04T14:42:59.888532Z",
"structure_string": "Rb1\n1.0\n-2.822078 2.822078 2.822078\n2.822078 -2.822078 2.822078\n2.822078 2.822078 -2.822078\nRb\n1\ndirect\n0.000000 0.000000 0.000000 Rb\n",
"nsites": 1,
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"elements": [
"Rb"
],
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"density_atomic": 0.011123282552164366,
"volume": 89.90151920625446,
"volume_molar": 54.13996031979079,
"formula_full": "Rb1",
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"updated_at": "2021-11-28T01:36:08.439000Z",
"spacegroup": 229
},
{
"id": "mp-998861",
"created_at": "2022-09-04T14:45:58.407954Z",
"structure_string": "Br1\n1.0\n0.000000 2.362556 2.362556\n2.362556 0.000000 2.362556\n2.362556 2.362556 0.000000\nBr\n1\ndirect\n0.000000 0.000000 0.000000 Br\n",
"nsites": 1,
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"volume": 26.374019928203158,
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"formula_full": "Br1",
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"energy": -0.97066589,
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"updated_at": "2021-11-28T01:37:08.184000Z",
"spacegroup": 225
},
{
"id": "mp-975129",
"created_at": "2022-09-04T14:39:09.466263Z",
"structure_string": "Rb2\n1.0\n2.525341 -4.374019 0.000000\n2.525341 4.374019 0.000000\n0.000000 0.000000 8.192657\nRb\n2\ndirect\n0.333333 0.666667 0.250000 Rb\n0.666667 0.333333 0.750000 Rb\n",
"nsites": 2,
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"elements": [
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"density": 1.5682892113012328,
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"volume": 180.99036812043127,
"volume_molar": 54.497473651272685,
"formula_full": "Rb2",
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"energy": -1.94102164,
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"updated_at": "2021-11-28T01:34:26.979000Z",
"spacegroup": 194
},
{
"id": "mp-1096001",
"created_at": "2022-09-04T14:42:47.317468Z",
"structure_string": "Li2 Cd1 Ga1\n1.0\n-5.395811 5.635955 7.893240\n5.395811 -5.635955 7.893240\n5.395811 5.635955 -7.893240\nLi Cd Ga\n2 1 1\ndirect\n0.239963 0.000000 0.239963 Li\n0.760037 0.000000 0.760037 Li\n0.500000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 4,
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"elements": [
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"Cd",
"Ga"
],
"chemical_system": "Cd-Ga-Li",
"density": 0.3390010743749378,
"density_atomic": 0.004166011322305541,
"volume": 960.1510150928569,
"volume_molar": 144.55411409365172,
"formula_full": "Li2 Cd1 Ga1",
"formula_reduced": "Li2CdGa",
"formula_anonymous": "ABC2",
"energy": -3.88062278,
"energy_per_atom": -0.970155695,
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"energy_uncorrected": -3.88062278,
"band_gap": 0.0028999999999999,
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"updated_at": "2021-11-28T01:35:50.016000Z",
"spacegroup": 71
},
{
"id": "mp-1096408",
"created_at": "2022-09-04T14:40:04.972645Z",
"structure_string": "Li2 Mg1 Ga1\n1.0\n-5.654088 5.769143 7.853717\n5.654088 -5.769143 7.853717\n5.654088 5.769143 -7.853717\nLi Mg Ga\n2 1 1\ndirect\n0.262825 0.000000 0.262825 Li\n0.737175 0.000000 0.737175 Li\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Ga\n",
"nsites": 4,
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"elements": [
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],
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"density": 0.1748645132233259,
"density_atomic": 0.003903470347228855,
"volume": 1024.7291881798649,
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"formula_full": "Li2 Mg1 Ga1",
"formula_reduced": "Li2MgGa",
"formula_anonymous": "ABC2",
"energy": -3.87996639,
"energy_per_atom": -0.9699915975,
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"updated_at": "2021-11-28T01:34:47.326000Z",
"spacegroup": 71
},
{
"id": "mp-983388",
"created_at": "2022-09-04T14:40:54.270910Z",
"structure_string": "K3 Hg1\n1.0\n0.000000 4.673705 4.673705\n4.673705 0.000000 4.673705\n4.673705 4.673705 0.000000\nK Hg\n3 1\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Hg-K",
"density": 2.585265261913387,
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"volume": 204.18032257995776,
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"formula_full": "K3 Hg1",
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:23.864000Z",
"spacegroup": 225
}
]
}