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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_per_atom&page=12178",
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"results": [
{
"id": "mp-1097187",
"created_at": "2022-09-04T14:40:39.606950Z",
"structure_string": "Li2 Mg1 Zn1\n1.0\n-5.650745 5.804599 7.990925\n5.650745 -5.804599 7.990925\n5.650745 5.804599 -7.990925\nLi Mg Zn\n2 1 1\ndirect\n0.261001 0.000000 0.261001 Li\n0.738999 0.000000 0.738999 Li\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Zn\n",
"nsites": 4,
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"elements": [
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"Zn"
],
"chemical_system": "Li-Mg-Zn",
"density": 0.1640805512542381,
"density_atomic": 0.0038152676781840543,
"volume": 1048.4192296315819,
"volume_molar": 157.8432044083037,
"formula_full": "Li2 Mg1 Zn1",
"formula_reduced": "Li2MgZn",
"formula_anonymous": "ABC2",
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"spacegroup": 71
},
{
"id": "mp-1097631",
"created_at": "2022-09-04T14:42:04.257047Z",
"structure_string": "Ba2 Mg1 Tl1\n1.0\n-6.718384 7.199873 10.180575\n6.718384 -7.199873 10.180575\n6.718384 7.199873 -10.180575\nBa Mg Tl\n2 1 1\ndirect\n0.000000 0.259968 0.259968 Ba\n0.000000 0.740032 0.740032 Ba\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Tl\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ba-Mg-Tl",
"density": 0.4243171338101535,
"density_atomic": 0.002030663830611936,
"volume": 1969.7992054128472,
"volume_molar": 296.56020209830797,
"formula_full": "Ba2 Mg1 Tl1",
"formula_reduced": "Ba2MgTl",
"formula_anonymous": "ABC2",
"energy": -2.74159245,
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"energy_uncorrected": -2.74159245,
"band_gap": 0.0,
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"total_magnetization": 1.8060041,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.515000Z",
"spacegroup": 71
},
{
"id": "mp-1185881",
"created_at": "2022-09-04T14:47:24.872085Z",
"structure_string": "Mg1 Hg3\n1.0\n3.511034 0.000000 0.000000\n0.000000 5.216129 0.000000\n0.000000 0.000000 5.315846\nMg Hg\n1 3\ndirect\n0.000000 0.500000 0.335457 Mg\n0.500000 0.000000 0.488776 Hg\n0.000000 0.000000 0.007185 Hg\n0.500000 0.500000 0.835247 Hg\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"Hg"
],
"chemical_system": "Hg-Mg",
"density": 10.67873256299397,
"density_atomic": 0.04108698201012276,
"volume": 97.35443696045878,
"volume_molar": 14.657053074660734,
"formula_full": "Mg1 Hg3",
"formula_reduced": "MgHg3",
"formula_anonymous": "AB3",
"energy": -2.7323785,
"energy_per_atom": -0.683094625,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -2.7323785,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026035,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.990000Z",
"spacegroup": 25
},
{
"id": "mp-1096253",
"created_at": "2022-09-04T14:41:59.218476Z",
"structure_string": "Li2 Zn1 Cd1\n1.0\n-5.658673 5.675490 8.000385\n5.658673 -5.675490 8.000385\n5.658673 5.675490 -8.000385\nLi Zn Cd\n2 1 1\ndirect\n0.246062 0.000000 0.246062 Li\n0.753938 0.000000 0.753938 Li\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.500000 Cd\n",
"nsites": 4,
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"elements": [
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"Zn",
"Cd"
],
"chemical_system": "Cd-Li-Zn",
"density": 0.3097325887238335,
"density_atomic": 0.0038919849514323394,
"volume": 1027.7532030353582,
"volume_molar": 154.73186138049465,
"formula_full": "Li2 Zn1 Cd1",
"formula_reduced": "Li2ZnCd",
"formula_anonymous": "ABC2",
"energy": -2.72686733,
"energy_per_atom": -0.6817168325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -2.72686733,
"band_gap": 0.6759999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.026000Z",
"spacegroup": 71
},
{
"id": "mp-11028",
"created_at": "2022-09-04T14:42:28.115389Z",
"structure_string": "K3 Hg11\n1.0\n-2.660082 5.484998 7.756150\n2.660082 -5.484998 7.756150\n2.660082 5.484998 -7.756150\nK Hg\n3 11\ndirect\n0.306887 0.306887 0.000000 K\n0.693113 0.693113 0.000000 K\n0.000000 0.000000 0.000000 K\n0.418625 0.133830 0.284796 Hg\n0.970216 0.330608 0.639607 Hg\n0.029784 0.669392 0.360393 Hg\n0.308999 0.669392 0.639607 Hg\n0.691001 0.330608 0.360393 Hg\n0.700092 0.500000 0.200092 Hg\n0.299908 0.500000 0.799908 Hg\n0.500000 0.000000 0.500000 Hg\n0.581375 0.866170 0.715204 Hg\n0.150966 0.866170 0.284796 Hg\n0.849034 0.133830 0.715204 Hg\n",
"nsites": 14,
"nelements": 2,
"elements": [
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"Hg"
],
"chemical_system": "Hg-K",
"density": 8.524468964340365,
"density_atomic": 0.030927893900743308,
"volume": 452.6658053383819,
"volume_molar": 19.471551407046398,
"formula_full": "K3 Hg11",
"formula_reduced": "K3Hg11",
"formula_anonymous": "A3B11",
"energy": -9.51394376,
"energy_per_atom": -0.6795674114285715,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -9.51394376,
"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.863000Z",
"spacegroup": 71
},
{
"id": "mp-1095829",
"created_at": "2022-09-04T14:48:06.199986Z",
"structure_string": "Na1 Mg2 Tl1\n1.0\n-6.111598 6.123834 8.819410\n6.111598 -6.123834 8.819410\n6.111598 6.123834 -8.819410\nNa Mg Tl\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.254883 0.254883 Mg\n0.000000 0.745117 0.745117 Mg\n0.000000 0.500000 0.500000 Tl\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Na",
"Mg",
"Tl"
],
"chemical_system": "Mg-Na-Tl",
"density": 0.34709936877868136,
"density_atomic": 0.003029578970431725,
"volume": 1320.3154758596659,
"volume_molar": 198.77814108083226,
"formula_full": "Na1 Mg2 Tl1",
"formula_reduced": "NaMg2Tl",
"formula_anonymous": "ABC2",
"energy": -2.71441201,
"energy_per_atom": -0.6786030025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -2.71441201,
"band_gap": 0.0,
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"total_magnetization": 0.000162,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.430000Z",
"spacegroup": 71
},
{
"id": "mp-1185577",
"created_at": "2022-09-04T14:44:14.008628Z",
"structure_string": "Cs2 Hg6\n1.0\n3.922969 -6.794781 0.000000\n3.922969 6.794781 0.000000\n0.000000 0.000000 5.920655\nCs Hg\n2 6\ndirect\n0.333333 0.666667 0.750000 Cs\n0.666667 0.333333 0.250000 Cs\n0.140578 0.281156 0.250000 Hg\n0.718844 0.859422 0.250000 Hg\n0.140578 0.859422 0.250000 Hg\n0.859422 0.718844 0.750000 Hg\n0.281156 0.140578 0.750000 Hg\n0.859422 0.140578 0.750000 Hg\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Cs",
"Hg"
],
"chemical_system": "Cs-Hg",
"density": 7.730089655937429,
"density_atomic": 0.0253454435648675,
"volume": 315.63858724844624,
"volume_molar": 23.760250021221058,
"formula_full": "Cs2 Hg6",
"formula_reduced": "CsHg3",
"formula_anonymous": "AB3",
"energy": -5.4190519,
"energy_per_atom": -0.6773814875,
"energy_above_hull": null,
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"energy_uncorrected": -5.4190519,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.600000Z",
"spacegroup": 194
},
{
"id": "mp-1426051",
"created_at": "2022-09-04T14:40:24.171912Z",
"structure_string": "Na2 Al2 Si6 O16\n1.0\n7.255544 0.000000 0.000000\n-1.389280 7.416103 0.000000\n-2.299722 -3.771727 6.468897\nNa Al Si O\n2 2 6 16\ndirect\n0.113032 0.975749 0.740381 Na\n0.886968 0.024251 0.259619 Na\n0.970931 0.342025 0.819691 Al\n0.029069 0.657975 0.180309 Al\n0.587723 0.639761 0.175483 Si\n0.412277 0.360239 0.824517 Si\n0.487797 0.222731 0.193720 Si\n0.512203 0.777269 0.806280 Si\n0.206513 0.764546 0.432218 Si\n0.793487 0.235454 0.567782 Si\n0.169105 0.266332 0.862577 O\n0.830895 0.733668 0.137423 O\n0.313449 0.996473 0.404574 O\n0.686551 0.003527 0.595426 O\n0.734788 0.228305 0.072905 O\n0.265212 0.771695 0.927095 O\n0.416482 0.702933 0.327138 O\n0.583518 0.297067 0.672862 O\n0.050923 0.609401 0.679044 O\n0.949077 0.390599 0.320956 O\n0.482756 0.386765 0.281248 O\n0.517244 0.613235 0.718752 O\n0.925295 0.219236 0.685457 O\n0.074705 0.780764 0.314543 O\n0.618778 0.738252 0.948418 O\n0.381222 0.261748 0.051582 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Na",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Na-O-Si",
"density": 2.50192287883469,
"density_atomic": 0.07469600564890697,
"volume": 348.0775146425847,
"volume_molar": 8.062199186802331,
"formula_full": "Na2 Al2 Si6 O16",
"formula_reduced": "NaAlSi3O8",
"formula_anonymous": "ABC3D8",
"energy": -17.611215520000002,
"energy_per_atom": -0.6773544430769232,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.637000Z",
"spacegroup": 2
},
{
"id": "mp-1096674",
"created_at": "2022-09-04T14:39:23.055448Z",
"structure_string": "Li2 Ca1 Mg1\n1.0\n-6.310738 6.509236 8.917315\n6.310738 -6.509236 8.917315\n6.310738 6.509236 -8.917315\nLi Ca Mg\n2 1 1\ndirect\n0.765712 0.000000 0.765712 Li\n0.234288 0.000000 0.234288 Li\n0.500000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Mg\n",
"nsites": 4,
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"elements": [
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"Ca",
"Mg"
],
"chemical_system": "Ca-Li-Mg",
"density": 0.08869771252711899,
"density_atomic": 0.0027299564817628145,
"volume": 1465.2248219785101,
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"formula_full": "Li2 Ca1 Mg1",
"formula_reduced": "Li2CaMg",
"formula_anonymous": "ABC2",
"energy": -2.70540902,
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"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.967000Z",
"spacegroup": 71
},
{
"id": "mp-1097482",
"created_at": "2022-09-04T14:45:15.874784Z",
"structure_string": "Sr1 La1 Cd2\n1.0\n-6.168746 6.727136 8.667369\n6.168746 -6.727136 8.667369\n6.168746 6.727136 -8.667369\nSr La Cd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.000000 0.500000 La\n0.261958 0.000000 0.261958 Cd\n0.738042 0.000000 0.738042 Cd\n",
"nsites": 4,
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"elements": [
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],
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"density": 0.520937637335377,
"density_atomic": 0.0027802613186683925,
"volume": 1438.7136824662948,
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"formula_full": "Sr1 La1 Cd2",
"formula_reduced": "SrLaCd2",
"formula_anonymous": "ABC2",
"energy": -2.7047648,
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"updated_at": "2021-11-28T01:36:56.449000Z",
"spacegroup": 71
},
{
"id": "mp-1096186",
"created_at": "2022-09-04T14:40:37.059802Z",
"structure_string": "Ca2 Tl1 Hg1\n1.0\n-6.319620 6.663025 9.402566\n6.319620 -6.663025 9.402566\n6.319620 6.663025 -9.402566\nCa Tl Hg\n2 1 1\ndirect\n0.000000 0.259645 0.259645 Ca\n0.000000 0.740355 0.740355 Ca\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 4,
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"elements": [
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"Tl",
"Hg"
],
"chemical_system": "Ca-Hg-Tl",
"density": 0.5086719774008752,
"density_atomic": 0.0025257548860761186,
"volume": 1583.6849498148222,
"volume_molar": 238.42934218195987,
"formula_full": "Ca2 Tl1 Hg1",
"formula_reduced": "Ca2TlHg",
"formula_anonymous": "ABC2",
"energy": -2.7039189,
"energy_per_atom": -0.675979725,
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"band_gap": 0.0,
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"total_magnetization": 1.5384319,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.103000Z",
"spacegroup": 71
},
{
"id": "mp-1096283",
"created_at": "2022-09-04T14:44:23.760054Z",
"structure_string": "Li2 Ca1 Cd1\n1.0\n-6.328911 6.360604 8.933815\n6.328911 -6.360604 8.933815\n6.328911 6.360604 -8.933815\nLi Ca Cd\n2 1 1\ndirect\n0.728836 0.000000 0.728836 Li\n0.271164 0.000000 0.271164 Li\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.500000 Cd\n",
"nsites": 4,
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"elements": [
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"Cd"
],
"chemical_system": "Ca-Cd-Li",
"density": 0.19204474670690908,
"density_atomic": 0.0027805819458612898,
"volume": 1438.547785277011,
"volume_molar": 216.57843132311038,
"formula_full": "Li2 Ca1 Cd1",
"formula_reduced": "Li2CaCd",
"formula_anonymous": "ABC2",
"energy": -2.70238707,
"energy_per_atom": -0.6755967675,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.839000Z",
"spacegroup": 71
}
]
}