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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=79",
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"results": [
{
"id": "mp-757236",
"created_at": "2022-09-04T14:44:57.697247Z",
"structure_string": "Li6 Mn1 Ni1 P2 C2 O14\n1.0\n8.515213 0.102122 0.000275\n0.454047 4.978701 0.000006\n0.000212 -0.000006 6.499774\nLi Mn Ni P C O\n6 1 1 2 2 14\ndirect\n0.102368 0.791051 0.249886 Li\n0.271171 0.263783 0.018139 Li\n0.271162 0.263788 0.481754 Li\n0.728753 0.733947 0.517651 Li\n0.728708 0.733996 0.982336 Li\n0.895468 0.208306 0.749993 Li\n0.658717 0.220606 0.250017 Mn\n0.333036 0.792119 0.750113 Ni\n0.407876 0.729416 0.250019 P\n0.586298 0.264769 0.750056 P\n0.043740 0.683425 0.749984 C\n0.963987 0.322587 0.249954 C\n0.071393 0.933197 0.750033 O\n0.107225 0.389937 0.249843 O\n0.166538 0.502632 0.749939 O\n0.307263 0.839756 0.062476 O\n0.307282 0.839824 0.437578 O\n0.422462 0.160072 0.750070 O\n0.422003 0.415089 0.250039 O\n0.563310 0.579536 0.750008 O\n0.576365 0.817144 0.249983 O\n0.691913 0.159679 0.934692 O\n0.691915 0.159580 0.565421 O\n0.844571 0.509983 0.250052 O\n0.901360 0.611568 0.749986 O\n0.935123 0.074211 0.249976 O\n",
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"volume": 275.2545823753208,
"volume_molar": 6.375468614996912,
"formula_full": "Li6 Mn1 Ni1 P2 C2 O14",
"formula_reduced": "Li6MnNiP2(CO7)2",
"formula_anonymous": "ABC2D2E6F14",
"energy": -186.13889481,
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"updated_at": "2021-11-28T01:36:46.317000Z",
"spacegroup": 6
},
{
"id": "mp-1203885",
"created_at": "2022-09-04T14:44:57.707905Z",
"structure_string": "In4 Hg24 Sb16 Br28\n1.0\n13.375963 0.000000 0.000000\n0.000000 13.375963 0.000000\n0.000000 0.000000 13.375963\nIn Hg Sb Br\n4 24 16 28\ndirect\n0.500000 0.500000 0.000000 In\n0.500000 0.000000 0.500000 In\n0.000000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 In\n0.448496 0.687066 0.703760 Hg\n0.551504 0.187066 0.796240 Hg\n0.051504 0.312934 0.203760 Hg\n0.948496 0.812934 0.296240 Hg\n0.703760 0.448496 0.687066 Hg\n0.796240 0.551504 0.187066 Hg\n0.203760 0.051504 0.312934 Hg\n0.296240 0.948496 0.812934 Hg\n0.687066 0.703760 0.448496 Hg\n0.187066 0.796240 0.551504 Hg\n0.312934 0.203760 0.051504 Hg\n0.812934 0.296240 0.948496 Hg\n0.551504 0.312934 0.296240 Hg\n0.448496 0.812934 0.203760 Hg\n0.948496 0.687066 0.796240 Hg\n0.051504 0.187066 0.703760 Hg\n0.296240 0.551504 0.312934 Hg\n0.203760 0.448496 0.812934 Hg\n0.796240 0.948496 0.687066 Hg\n0.703760 0.051504 0.187066 Hg\n0.312934 0.296240 0.551504 Hg\n0.812934 0.203760 0.448496 Hg\n0.687066 0.796240 0.948496 Hg\n0.187066 0.703760 0.051504 Hg\n0.633283 0.633283 0.633283 Sb\n0.366717 0.133283 0.866717 Sb\n0.866717 0.366717 0.133283 Sb\n0.133283 0.866717 0.366717 Sb\n0.366717 0.366717 0.366717 Sb\n0.633283 0.866717 0.133283 Sb\n0.133283 0.633283 0.866717 Sb\n0.866717 0.133283 0.633283 Sb\n0.261784 0.761784 0.738216 Sb\n0.738216 0.261784 0.761784 Sb\n0.238216 0.238216 0.238216 Sb\n0.761784 0.738216 0.261784 Sb\n0.738216 0.238216 0.261784 Sb\n0.261784 0.738216 0.238216 Sb\n0.761784 0.761784 0.761784 Sb\n0.238216 0.261784 0.738216 Sb\n0.452308 0.695246 0.960990 Br\n0.547692 0.195246 0.539010 Br\n0.047692 0.304754 0.460990 Br\n0.952308 0.804754 0.039010 Br\n0.960990 0.452308 0.695246 Br\n0.539010 0.547692 0.195246 Br\n0.460990 0.047692 0.304754 Br\n0.039010 0.952308 0.804754 Br\n0.695246 0.960990 0.452308 Br\n0.195246 0.539010 0.547692 Br\n0.304754 0.460990 0.047692 Br\n0.804754 0.039010 0.952308 Br\n0.547692 0.304754 0.039010 Br\n0.452308 0.804754 0.460990 Br\n0.952308 0.695246 0.539010 Br\n0.047692 0.195246 0.960990 Br\n0.039010 0.547692 0.304754 Br\n0.460990 0.452308 0.804754 Br\n0.539010 0.952308 0.695246 Br\n0.960990 0.047692 0.195246 Br\n0.304754 0.039010 0.547692 Br\n0.804754 0.460990 0.452308 Br\n0.695246 0.539010 0.952308 Br\n0.195246 0.960990 0.047692 Br\n0.500000 0.500000 0.500000 Br\n0.500000 0.000000 0.000000 Br\n0.000000 0.500000 0.000000 Br\n0.000000 0.000000 0.500000 Br\n",
"nsites": 72,
"nelements": 4,
"elements": [
"In",
"Hg",
"Sb",
"Br"
],
"chemical_system": "Br-Hg-In-Sb",
"density": 6.563186402367279,
"density_atomic": 0.030085505996508097,
"volume": 2393.1789616021997,
"volume_molar": 20.01675079255428,
"formula_full": "In4 Hg24 Sb16 Br28",
"formula_reduced": "InHg6Sb4Br7",
"formula_anonymous": "AB4C6D7",
"energy": -176.63904673,
"energy_per_atom": -2.453320093472222,
"energy_above_hull": null,
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"energy_uncorrected": -158.61504673,
"band_gap": 1.127,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005626,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:46.739000Z",
"spacegroup": 205
},
{
"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": [
"Cs",
"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,
"energy_per_atom": -0.5281748215217391,
"energy_above_hull": null,
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"energy_uncorrected": -24.29604179,
"band_gap": 0.0,
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"total_magnetization": 0.0740662,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:54.012000Z",
"spacegroup": 223
},
{
"id": "mp-1058549",
"created_at": "2022-09-04T14:44:57.716682Z",
"structure_string": "Ca1 N1\n1.0\n0.000000 2.507892 2.507892\n2.507892 0.000000 2.507892\n2.507892 2.507892 0.000000\nCa N\n1 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 N\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Ca",
"N"
],
"chemical_system": "Ca-N",
"density": 2.846866071805752,
"density_atomic": 0.06339770106964514,
"volume": 31.546885238045352,
"volume_molar": 9.498989172153761,
"formula_full": "Ca1 N1",
"formula_reduced": "CaN",
"formula_anonymous": "AB",
"energy": -11.26938105,
"energy_per_atom": -5.634690525,
"energy_above_hull": null,
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"energy_uncorrected": -10.90838105,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0003367,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:45.291000Z",
"spacegroup": 225
},
{
"id": "mp-477",
"created_at": "2022-09-04T14:44:57.719523Z",
"structure_string": "Sm1 Ga2\n1.0\n2.128641 -3.686915 0.000000\n2.128641 3.686915 0.000000\n0.000000 0.000000 4.232391\nSm Ga\n1 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.333333 0.666667 0.500000 Ga\n0.666667 0.333333 0.500000 Ga\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Sm",
"Ga"
],
"chemical_system": "Ga-Sm",
"density": 7.24394499696331,
"density_atomic": 0.04515854376150221,
"volume": 66.43261164142119,
"volume_molar": 13.3355512786351,
"formula_full": "Sm1 Ga2",
"formula_reduced": "SmGa2",
"formula_anonymous": "AB2",
"energy": -12.828753,
"energy_per_atom": -4.276251,
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"total_magnetization": 0.0018083,
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"updated_at": "2021-11-28T01:36:42.552000Z",
"spacegroup": 191
},
{
"id": "mp-1199920",
"created_at": "2022-09-04T14:44:57.722711Z",
"structure_string": "B40 H64 C4 Se4\n1.0\n8.494866 0.000000 0.000000\n0.000000 11.242980 0.000000\n-3.402479 0.000000 14.802384\nB H C Se\n40 64 4 4\ndirect\n0.287274 0.329813 0.757951 B\n0.712726 0.829813 0.742049 B\n0.712726 0.670187 0.242049 B\n0.287274 0.170187 0.257951 B\n0.123689 0.393869 0.680979 B\n0.876311 0.893869 0.819021 B\n0.876311 0.606131 0.319021 B\n0.123689 0.106131 0.180979 B\n0.288705 0.333380 0.641660 B\n0.711295 0.833380 0.858340 B\n0.711295 0.666620 0.358340 B\n0.288705 0.166620 0.141660 B\n0.387878 0.284498 0.211967 B\n0.612122 0.784498 0.288033 B\n0.612122 0.715502 0.788033 B\n0.387878 0.215502 0.711967 B\n0.091606 0.298737 0.769575 B\n0.908394 0.798737 0.730425 B\n0.908394 0.701263 0.230425 B\n0.091606 0.201263 0.269575 B\n0.947775 0.308163 0.661281 B\n0.052225 0.808163 0.838719 B\n0.052225 0.691837 0.338719 B\n0.947775 0.191837 0.161281 B\n0.091120 0.311970 0.575427 B\n0.908880 0.811970 0.924573 B\n0.908880 0.688030 0.424573 B\n0.091120 0.188030 0.075427 B\n0.268331 0.188194 0.601608 B\n0.731669 0.688194 0.898392 B\n0.731669 0.811806 0.398392 B\n0.268331 0.311806 0.101608 B\n0.273853 0.411875 0.193886 B\n0.726147 0.911875 0.306114 B\n0.726147 0.588125 0.806114 B\n0.273853 0.088125 0.693886 B\n0.258262 0.317871 0.287775 B\n0.741738 0.817871 0.212225 B\n0.741738 0.682129 0.712225 B\n0.258262 0.182129 0.787775 B\n0.682892 0.282295 0.916845 H\n0.317108 0.782295 0.583155 H\n0.317108 0.717705 0.083155 H\n0.682892 0.217705 0.416845 H\n0.766894 0.141347 0.960563 H\n0.233106 0.641347 0.539437 H\n0.233106 0.858653 0.039437 H\n0.766894 0.358653 0.460563 H\n0.627949 0.218793 0.014714 H\n0.372051 0.718793 0.485286 H\n0.372051 0.781207 0.985286 H\n0.627949 0.281207 0.514714 H\n0.362561 0.392011 0.816208 H\n0.637439 0.892011 0.683792 H\n0.637439 0.607989 0.183792 H\n0.362561 0.107989 0.316208 H\n0.892785 0.500633 0.318376 H\n0.107215 0.000633 0.181624 H\n0.107215 0.499367 0.681624 H\n0.892785 0.999367 0.818376 H\n0.365116 0.398880 0.605248 H\n0.634884 0.898880 0.894752 H\n0.634884 0.601120 0.394752 H\n0.365116 0.101120 0.105248 H\n0.531709 0.290415 0.231579 H\n0.468291 0.790415 0.268421 H\n0.468291 0.709585 0.768421 H\n0.531709 0.209585 0.731579 H\n0.047066 0.337252 0.833086 H\n0.952934 0.837252 0.666914 H\n0.952934 0.662748 0.166914 H\n0.047066 0.162748 0.333086 H\n0.823459 0.358923 0.659059 H\n0.176541 0.858923 0.840941 H\n0.176541 0.641077 0.340941 H\n0.823459 0.141077 0.159059 H\n0.063521 0.369150 0.507421 H\n0.936479 0.869150 0.992579 H\n0.936479 0.630850 0.492579 H\n0.063521 0.130850 0.007421 H\n0.314332 0.347244 0.037759 H\n0.685668 0.847244 0.462241 H\n0.685668 0.652756 0.962241 H\n0.314332 0.152756 0.537759 H\n0.682945 0.487046 0.803573 H\n0.317055 0.987046 0.696427 H\n0.317055 0.512954 0.196427 H\n0.682945 0.012954 0.303573 H\n0.306790 0.356538 0.362014 H\n0.693210 0.856538 0.137986 H\n0.693210 0.643462 0.637986 H\n0.306790 0.143462 0.862014 H\n0.980076 0.275900 0.229316 H\n0.019924 0.775900 0.270684 H\n0.019924 0.724100 0.770684 H\n0.980076 0.224100 0.729316 H\n0.168688 0.399394 0.116591 H\n0.831312 0.899394 0.383409 H\n0.831312 0.600606 0.883409 H\n0.168688 0.100606 0.616591 H\n0.161268 0.401381 0.242971 H\n0.838732 0.901381 0.257029 H\n0.838732 0.598619 0.757029 H\n0.161268 0.098619 0.742971 H\n0.723664 0.228005 0.977887 C\n0.276336 0.728005 0.522113 C\n0.276336 0.771995 0.022113 C\n0.723664 0.271995 0.477887 C\n0.903594 0.316355 0.054950 Se\n0.096406 0.816355 0.445050 Se\n0.096406 0.683645 0.945050 Se\n0.903594 0.183645 0.554950 Se\n",
"nsites": 112,
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"elements": [
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"H",
"C",
"Se"
],
"chemical_system": "B-C-H-Se",
"density": 1.0111075155149638,
"density_atomic": 0.07922247125164672,
"volume": 1413.7402965408248,
"volume_molar": 7.601556307011597,
"formula_full": "B40 H64 C4 Se4",
"formula_reduced": "B10H16CSe",
"formula_anonymous": "ABC10D16",
"energy": -546.90202256,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:45.744000Z",
"spacegroup": 14
},
{
"id": "mp-11665",
"created_at": "2022-09-04T14:44:57.723971Z",
"structure_string": "Ce2 Zn6 Ge3\n1.0\n3.838779 -6.648960 0.000000\n3.838779 6.648960 0.000000\n0.000000 0.000000 4.090408\nCe Zn Ge\n2 6 3\ndirect\n0.666667 0.333333 0.000000 Ce\n0.333333 0.666667 0.000000 Ce\n0.718670 0.000000 0.500000 Zn\n0.000000 0.718670 0.500000 Zn\n0.190362 0.000000 0.000000 Zn\n0.809638 0.809638 0.000000 Zn\n0.281330 0.281330 0.500000 Zn\n0.000000 0.190362 0.000000 Zn\n0.388713 0.000000 0.500000 Ge\n0.611287 0.611287 0.500000 Ge\n0.000000 0.388713 0.500000 Ge\n",
"nsites": 11,
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"elements": [
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"Zn",
"Ge"
],
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"density": 7.082576249571229,
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"volume": 208.8062314949154,
"volume_molar": 11.431459251159325,
"formula_full": "Ce2 Zn6 Ge3",
"formula_reduced": "Ce2(Zn2Ge)3",
"formula_anonymous": "A2B3C6",
"energy": -37.54121187,
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"updated_at": "2021-11-28T01:36:45.375000Z",
"spacegroup": 189
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{
"id": "mp-1518469",
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