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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_per_atom&page=12183",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_per_atom&page=12181",
"results": [
{
"id": "mp-1097085",
"created_at": "2022-09-04T14:40:24.763821Z",
"structure_string": "Na2 Sr1 Ca1\n1.0\n-7.244435 7.387244 10.266966\n7.244435 -7.387244 10.266966\n7.244435 7.387244 -10.266966\nNa Sr Ca\n2 1 1\ndirect\n0.754228 0.000000 0.754228 Na\n0.245772 0.000000 0.245772 Na\n0.500000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Ca\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Ca-Na-Sr",
"density": 0.13122109989924757,
"density_atomic": 0.0018199980057303224,
"volume": 2197.8046060522433,
"volume_molar": 330.8872175155739,
"formula_full": "Na2 Sr1 Ca1",
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"updated_at": "2021-11-28T01:34:53.992000Z",
"spacegroup": 71
},
{
"id": "mp-1096121",
"created_at": "2022-09-04T14:45:14.248876Z",
"structure_string": "K1 Tl1 Hg2\n1.0\n-6.225479 6.437354 8.494041\n6.225479 -6.437354 8.494041\n6.225479 6.437354 -8.494041\nK Tl Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.000000 0.500000 Tl\n0.259780 0.000000 0.259780 Hg\n0.740220 0.000000 0.740220 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"K",
"Tl",
"Hg"
],
"chemical_system": "Hg-K-Tl",
"density": 0.7861879628033146,
"density_atomic": 0.0029376867351524325,
"volume": 1361.6155705562137,
"volume_molar": 204.9960156724308,
"formula_full": "K1 Tl1 Hg2",
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"updated_at": "2021-11-28T01:36:50.141000Z",
"spacegroup": 71
},
{
"id": "mp-1096545",
"created_at": "2022-09-04T14:44:31.210892Z",
"structure_string": "Li1 Mg2 Cd1\n1.0\n-5.931944 6.008799 8.387754\n5.931944 -6.008799 8.387754\n5.931944 6.008799 -8.387754\nLi Mg Cd\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.751290 0.000000 0.751290 Mg\n0.248710 0.000000 0.248710 Mg\n0.500000 0.000000 0.500000 Cd\n",
"nsites": 4,
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"elements": [
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"Mg",
"Cd"
],
"chemical_system": "Cd-Li-Mg",
"density": 0.2332221204008171,
"density_atomic": 0.0033447956987526996,
"volume": 1195.8876894907605,
"volume_molar": 180.0450999816133,
"formula_full": "Li1 Mg2 Cd1",
"formula_reduced": "LiMg2Cd",
"formula_anonymous": "ABC2",
"energy": -2.15953473,
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"energy_uncorrected": -2.15953473,
"band_gap": 0.0643,
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"total_magnetization": 0.0036256,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.214000Z",
"spacegroup": 71
},
{
"id": "mp-1095761",
"created_at": "2022-09-04T14:41:10.940089Z",
"structure_string": "Li1 Mg1 Zn2\n1.0\n-5.582149 5.604890 7.895334\n5.582149 -5.604890 7.895334\n5.582149 5.604890 -7.895334\nLi Mg Zn\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Mg\n0.241277 0.000000 0.241277 Zn\n0.758723 0.000000 0.758723 Zn\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Mg",
"Zn"
],
"chemical_system": "Li-Mg-Zn",
"density": 0.2723558040525309,
"density_atomic": 0.004048190811961016,
"volume": 988.095716284265,
"volume_molar": 148.7612871954217,
"formula_full": "Li1 Mg1 Zn2",
"formula_reduced": "LiMgZn2",
"formula_anonymous": "ABC2",
"energy": -2.14937922,
"energy_per_atom": -0.537344805,
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"energy_uncorrected": -2.14937922,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028383,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.084000Z",
"spacegroup": 71
},
{
"id": "mp-1095995",
"created_at": "2022-09-04T14:40:56.137544Z",
"structure_string": "Na1 Tl1 Hg2\n1.0\n-5.949219 6.021277 8.548806\n5.949219 -6.021277 8.548806\n5.949219 6.021277 -8.548806\nNa Tl Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.000000 0.500000 Tl\n0.248512 0.000000 0.248512 Hg\n0.751488 0.000000 0.751488 Hg\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Hg-Na-Tl",
"density": 0.8520734493816344,
"density_atomic": 0.0032654720834860017,
"volume": 1224.9377418440108,
"volume_molar": 184.4186875905294,
"formula_full": "Na1 Tl1 Hg2",
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"energy": -2.1491958,
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"energy_uncorrected": -2.1491958,
"band_gap": 0.0341,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.299000Z",
"spacegroup": 71
},
{
"id": "mp-1185885",
"created_at": "2022-09-04T14:45:31.361853Z",
"structure_string": "Mg1 Hg5\n1.0\n3.708060 0.000000 0.000000\n-1.854030 3.211274 0.000000\n0.000000 0.000000 13.158086\nMg Hg\n1 5\ndirect\n0.666668 0.333334 0.833334 Mg\n0.666668 0.333334 0.159667 Hg\n0.000000 0.000000 0.333333 Hg\n0.666668 0.333334 0.507000 Hg\n0.000000 0.000000 0.681853 Hg\n0.000000 0.000000 0.984813 Hg\n",
"nsites": 6,
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"elements": [
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"Hg"
],
"chemical_system": "Hg-Mg",
"density": 10.887057704006876,
"density_atomic": 0.03829432457087819,
"volume": 156.68118101664703,
"volume_molar": 15.72593544208814,
"formula_full": "Mg1 Hg5",
"formula_reduced": "MgHg5",
"formula_anonymous": "AB5",
"energy": -3.21242381,
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"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0045663,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.734000Z",
"spacegroup": 187
},
{
"id": "mp-1097658",
"created_at": "2022-09-04T14:44:09.740267Z",
"structure_string": "Ba1 Na2 Sr1\n1.0\n-7.484931 7.808815 10.604926\n7.484931 -7.808815 10.604926\n7.484931 7.808815 -10.604926\nBa Na Sr\n1 2 1\ndirect\n0.500000 0.000000 0.500000 Ba\n0.246913 0.000000 0.246913 Na\n0.753087 0.000000 0.753087 Na\n0.000000 0.000000 0.000000 Sr\n",
"nsites": 4,
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"elements": [
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"Na",
"Sr"
],
"chemical_system": "Ba-Na-Sr",
"density": 0.18145129703615767,
"density_atomic": 0.0016133159313544878,
"volume": 2479.3655862814976,
"volume_molar": 373.2772139021776,
"formula_full": "Ba1 Na2 Sr1",
"formula_reduced": "BaNa2Sr",
"formula_anonymous": "ABC2",
"energy": -2.11794879,
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"total_magnetization": 0.0019104,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.066000Z",
"spacegroup": 71
},
{
"id": "mp-11027",
"created_at": "2022-09-04T14:44:57.713884Z",
"structure_string": "Cs6 Hg40\n1.0\n11.654230 0.000000 0.000000\n0.000000 11.654230 0.000000\n0.000000 0.000000 11.654230\nCs Hg\n6 40\ndirect\n0.000000 0.250000 0.500000 Cs\n0.000000 0.750000 0.500000 Cs\n0.500000 0.000000 0.750000 Cs\n0.500000 0.000000 0.250000 Cs\n0.750000 0.500000 0.000000 Cs\n0.250000 0.500000 0.000000 Cs\n0.500000 0.634594 0.754980 Hg\n0.365406 0.754980 0.500000 Hg\n0.634594 0.245020 0.500000 Hg\n0.000000 0.254980 0.134594 Hg\n0.134594 0.000000 0.254980 Hg\n0.865406 0.000000 0.254980 Hg\n0.000000 0.745020 0.865406 Hg\n0.865406 0.000000 0.745020 Hg\n0.000000 0.745020 0.134594 Hg\n0.000000 0.254980 0.865406 Hg\n0.134594 0.000000 0.745020 Hg\n0.254980 0.865406 0.000000 Hg\n0.745020 0.134594 0.000000 Hg\n0.745020 0.865406 0.000000 Hg\n0.634594 0.754980 0.500000 Hg\n0.365406 0.245020 0.500000 Hg\n0.500000 0.365406 0.754980 Hg\n0.500000 0.365406 0.245020 Hg\n0.245020 0.500000 0.634594 Hg\n0.245020 0.500000 0.365406 Hg\n0.250000 0.250000 0.250000 Hg\n0.750000 0.250000 0.750000 Hg\n0.750000 0.750000 0.250000 Hg\n0.250000 0.750000 0.750000 Hg\n0.750000 0.750000 0.750000 Hg\n0.250000 0.750000 0.250000 Hg\n0.250000 0.250000 0.750000 Hg\n0.750000 0.250000 0.250000 Hg\n0.250000 0.000000 0.500000 Hg\n0.750000 0.000000 0.500000 Hg\n0.000000 0.500000 0.250000 Hg\n0.000000 0.500000 0.750000 Hg\n0.500000 0.750000 0.000000 Hg\n0.500000 0.250000 0.000000 Hg\n0.500000 0.634594 0.245020 Hg\n0.754980 0.500000 0.365406 Hg\n0.754980 0.500000 0.634594 Hg\n0.254980 0.134594 0.000000 Hg\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 46,
"nelements": 2,
"elements": [
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"Hg"
],
"chemical_system": "Cs-Hg",
"density": 9.25375028392393,
"density_atomic": 0.029060767328140877,
"volume": 1582.890068957542,
"volume_molar": 20.722580006235706,
"formula_full": "Cs6 Hg40",
"formula_reduced": "Cs3Hg20",
"formula_anonymous": "A3B20",
"energy": -24.29604179,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:54.012000Z",
"spacegroup": 223
},
{
"id": "mp-1179832",
"created_at": "2022-09-04T14:42:54.098237Z",
"structure_string": "Rb8\n1.0\n-13.000871 13.000871 6.192701\n13.000871 -13.000871 6.192701\n13.000871 13.000871 -6.192701\nRb\n8\ndirect\n0.210183 0.086187 0.296370 Rb\n0.086187 0.789817 0.876005 Rb\n0.210183 0.913813 0.123995 Rb\n0.789817 0.913813 0.703630 Rb\n0.789817 0.086187 0.876005 Rb\n0.086187 0.210183 0.296370 Rb\n0.913813 0.210183 0.123995 Rb\n0.913813 0.789817 0.703630 Rb\n",
"nsites": 8,
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"elements": [
"Rb"
],
"chemical_system": "Rb",
"density": 0.27117934564032864,
"density_atomic": 0.0019107549173081662,
"volume": 4186.826854419531,
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"formula_full": "Rb8",
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"formula_anonymous": "A",
"energy": -4.22407837,
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"updated_at": "2021-11-28T01:35:55.898000Z",
"spacegroup": 139
},
{
"id": "mp-1097512",
"created_at": "2022-09-04T14:45:27.498653Z",
"structure_string": "Li1 Zn1 Cd2\n1.0\n-5.675663 5.681286 8.029482\n5.675663 -5.681286 8.029482\n5.675663 5.681286 -8.029482\nLi Zn Cd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Zn\n0.000000 0.248695 0.248695 Cd\n0.000000 0.751305 0.751305 Cd\n",
"nsites": 4,
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"elements": [
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"Zn",
"Cd"
],
"chemical_system": "Cd-Li-Zn",
"density": 0.47648168417414144,
"density_atomic": 0.0038623285809566994,
"volume": 1035.6446677587435,
"volume_molar": 155.91994916466467,
"formula_full": "Li1 Zn1 Cd2",
"formula_reduced": "LiZnCd2",
"formula_anonymous": "ABC2",
"energy": -2.0900981,
"energy_per_atom": -0.522524525,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:01.075000Z",
"spacegroup": 71
},
{
"id": "mp-1096338",
"created_at": "2022-09-04T14:48:26.039636Z",
"structure_string": "Na1 Li1 Hg2\n1.0\n-5.910205 5.980608 8.459492\n5.910205 -5.980608 8.459492\n5.910205 5.980608 -8.459492\nNa Li Hg\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Li\n0.000000 0.233214 0.233214 Hg\n0.000000 0.766786 0.766786 Hg\n",
"nsites": 4,
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"elements": [
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"Li",
"Hg"
],
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"density": 0.5985298458138731,
"density_atomic": 0.0033443200575273323,
"volume": 1196.0577729385905,
"volume_molar": 180.07070664320776,
"formula_full": "Na1 Li1 Hg2",
"formula_reduced": "NaLiHg2",
"formula_anonymous": "ABC2",
"energy": -2.08205359,
"energy_per_atom": -0.5205133975,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:39:13.688000Z",
"spacegroup": 71
},
{
"id": "mp-1197367",
"created_at": "2022-09-04T14:40:38.988565Z",
"structure_string": "Sr3 Hg33\n1.0\n10.142684 0.000000 0.000000\n0.000000 10.142684 0.000000\n0.000000 0.000000 10.142684\nSr Hg\n3 33\ndirect\n0.000000 0.000000 0.500000 Sr\n0.000000 0.500000 0.000000 Sr\n0.500000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Hg\n0.152712 0.152712 0.847288 Hg\n0.152712 0.847288 0.152712 Hg\n0.847288 0.152712 0.152712 Hg\n0.847288 0.847288 0.847288 Hg\n0.847288 0.847288 0.152712 Hg\n0.847288 0.152712 0.847288 Hg\n0.152712 0.847288 0.847288 Hg\n0.152712 0.152712 0.152712 Hg\n0.341645 0.341645 0.000000 Hg\n0.341645 0.000000 0.658355 Hg\n0.000000 0.341645 0.658355 Hg\n0.341645 0.658355 0.000000 Hg\n0.341645 0.000000 0.341645 Hg\n0.000000 0.658355 0.341645 Hg\n0.658355 0.341645 0.000000 Hg\n0.658355 0.000000 0.341645 Hg\n0.000000 0.341645 0.341645 Hg\n0.658355 0.658355 0.000000 Hg\n0.658355 0.000000 0.658355 Hg\n0.000000 0.658355 0.658355 Hg\n0.262272 0.262272 0.500000 Hg\n0.262272 0.500000 0.737728 Hg\n0.500000 0.262272 0.737728 Hg\n0.262272 0.737728 0.500000 Hg\n0.262272 0.500000 0.262272 Hg\n0.500000 0.737728 0.262272 Hg\n0.737728 0.262272 0.500000 Hg\n0.737728 0.500000 0.262272 Hg\n0.500000 0.262272 0.262272 Hg\n0.737728 0.737728 0.500000 Hg\n0.737728 0.500000 0.737728 Hg\n0.500000 0.737728 0.737728 Hg\n",
"nsites": 36,
"nelements": 2,
"elements": [
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],
"chemical_system": "Hg-Sr",
"density": 10.952818853749147,
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"volume": 1043.4188665798345,
"volume_molar": 17.454486906065064,
"formula_full": "Sr3 Hg33",
"formula_reduced": "SrHg11",
"formula_anonymous": "AB11",
"energy": -18.67348811,
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"updated_at": "2021-11-28T01:35:02.394000Z",
"spacegroup": 221
}
]
}