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{
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"results": [
{
"id": "mp-698413",
"created_at": "2022-09-04T14:46:17.651254Z",
"structure_string": "Cu4 H32 C8 N4 Cl12\n1.0\n4.386695 8.915208 0.000000\n-4.386695 8.915208 0.000000\n0.000000 6.974303 9.947999\nCu H C N Cl\n4 32 8 4 12\ndirect\n0.581573 0.349345 0.921027 Cu\n0.650655 0.418427 0.578973 Cu\n0.418427 0.650655 0.078973 Cu\n0.349345 0.581573 0.421027 Cu\n0.766968 0.956219 0.842923 H\n0.043781 0.233032 0.657077 H\n0.233032 0.043781 0.157077 H\n0.956219 0.766968 0.342923 H\n0.886689 0.948459 0.689903 H\n0.051541 0.113311 0.810097 H\n0.113311 0.051541 0.310097 H\n0.948459 0.886689 0.189903 H\n0.916411 0.636604 0.934665 H\n0.363396 0.083589 0.565335 H\n0.083589 0.363396 0.065335 H\n0.636604 0.916411 0.434665 H\n0.062333 0.734353 0.837095 H\n0.265647 0.937667 0.662905 H\n0.937667 0.265647 0.162905 H\n0.734353 0.062333 0.337095 H\n0.051509 0.624820 0.765727 H\n0.375180 0.948491 0.734273 H\n0.948491 0.375180 0.234273 H\n0.624820 0.051509 0.265727 H\n0.764996 0.770482 0.713648 H\n0.229518 0.235004 0.786352 H\n0.235004 0.229518 0.286352 H\n0.770482 0.764996 0.213648 H\n0.620220 0.000102 0.708098 H\n0.999898 0.379780 0.791902 H\n0.379780 0.999898 0.291902 H\n0.000102 0.620220 0.208098 H\n0.610407 0.830011 0.866142 H\n0.169989 0.389593 0.633858 H\n0.389593 0.169989 0.133858 H\n0.830011 0.610407 0.366142 H\n0.974900 0.705019 0.833732 C\n0.294981 0.025100 0.666268 C\n0.025100 0.294981 0.166268 C\n0.705019 0.974900 0.333732 C\n0.697434 0.867046 0.766747 C\n0.132954 0.302566 0.733253 C\n0.302566 0.132954 0.233253 C\n0.867046 0.697434 0.266747 C\n0.830460 0.877429 0.781572 N\n0.122571 0.169540 0.718428 N\n0.169540 0.122571 0.218428 N\n0.877429 0.830460 0.281572 N\n0.462429 0.297061 0.839350 Cl\n0.702939 0.537571 0.660650 Cl\n0.537571 0.702939 0.160650 Cl\n0.297061 0.462429 0.339350 Cl\n0.316035 0.586460 0.986662 Cl\n0.413540 0.683965 0.513338 Cl\n0.683965 0.413540 0.013338 Cl\n0.586460 0.316035 0.486662 Cl\n0.805263 0.064084 0.951646 Cl\n0.935916 0.194737 0.548354 Cl\n0.194737 0.935916 0.048354 Cl\n0.064084 0.805263 0.451646 Cl\n",
"nsites": 60,
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"elements": [
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],
"chemical_system": "C-Cl-Cu-H-N",
"density": 1.8438322023571017,
"density_atomic": 0.07711104736906886,
"volume": 778.098625905417,
"volume_molar": 7.809699083941672,
"formula_full": "Cu4 H32 C8 N4 Cl12",
"formula_reduced": "CuH8C2NCl3",
"formula_anonymous": "ABC2D3E8",
"energy": -285.16509184,
"energy_per_atom": -4.752751530666667,
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"energy_uncorrected": -276.35309184,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:29.562000Z",
"spacegroup": 15
},
{
"id": "mp-764778",
"created_at": "2022-09-04T14:46:26.108037Z",
"structure_string": "Li12 Mn4 O16\n1.0\n-4.102311 4.102311 4.102311\n4.102311 -4.102311 4.102311\n4.102311 4.102311 -4.102311\nLi Mn O\n12 4 16\ndirect\n0.738730 0.483834 0.000000 Li\n0.261270 0.745103 0.261270 Li\n0.745103 0.261270 0.261270 Li\n0.261270 0.261270 0.745103 Li\n0.516166 0.254897 0.516166 Li\n0.254897 0.516166 0.516166 Li\n0.516166 0.516166 0.254897 Li\n0.000000 0.738730 0.483834 Li\n0.483834 0.738730 0.000000 Li\n0.738730 0.000000 0.483834 Li\n0.483834 0.000000 0.738730 Li\n0.000000 0.483834 0.738730 Li\n0.737060 0.737060 0.737060 Mn\n0.000000 0.000000 0.262940 Mn\n0.262940 0.000000 0.000000 Mn\n0.000000 0.262940 0.000000 Mn\n0.227482 0.227482 0.227482 O\n0.000000 0.476475 0.234355 O\n0.000000 0.772518 0.000000 O\n0.476475 0.234355 0.000000 O\n0.234355 0.476475 0.000000 O\n0.000000 0.234355 0.476475 O\n0.765645 0.765645 0.242120 O\n0.234355 0.000000 0.476475 O\n0.476475 0.000000 0.234355 O\n0.765645 0.242120 0.765645 O\n0.242120 0.765645 0.765645 O\n0.772518 0.000000 0.000000 O\n0.757880 0.523525 0.523525 O\n0.523525 0.757880 0.523525 O\n0.523525 0.523525 0.757880 O\n0.000000 0.000000 0.772518 O\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "Li-Mn-O",
"density": 3.3615690320519787,
"density_atomic": 0.11587886755753712,
"volume": 276.1504377328429,
"volume_molar": 5.1969275217587345,
"formula_full": "Li12 Mn4 O16",
"formula_reduced": "Li3MnO4",
"formula_anonymous": "AB3C4",
"energy": -202.12782456,
"energy_per_atom": -6.3164945175,
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"updated_at": "2021-11-28T01:37:37.022000Z",
"spacegroup": 217
},
{
"id": "mp-1521567",
"created_at": "2022-09-04T14:46:26.113584Z",
"structure_string": "Na1 Sr1 Pr1 Nb1 O6\n1.0\n-0.000000 -4.339327 -4.339327\n4.339327 0.000000 -4.339327\n4.339327 -4.339327 0.000000\nNa Sr Pr Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 -0.000000 Nb\n0.768841 0.231159 0.231159 O\n0.231159 0.768841 0.768841 O\n0.768841 0.231159 0.768841 O\n0.231159 0.768841 0.231159 O\n0.768841 0.768841 0.231159 O\n0.231159 0.231159 0.768841 O\n",
"nsites": 10,
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"elements": [
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"Pr",
"Nb",
"O"
],
"chemical_system": "Na-Nb-O-Pr-Sr",
"density": 4.47526951474865,
"density_atomic": 0.06119315828412486,
"volume": 163.41696164086153,
"volume_molar": 9.841199455727885,
"formula_full": "Na1 Sr1 Pr1 Nb1 O6",
"formula_reduced": "NaSrPrNbO6",
"formula_anonymous": "ABCDE6",
"energy": -75.98618836,
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"updated_at": "2021-11-28T01:37:39.198000Z",
"spacegroup": 216
},
{
"id": "mp-1201879",
"created_at": "2022-09-04T14:46:17.273325Z",
"structure_string": "Hg4 C4 S4 N12 Cl8\n1.0\n8.532650 0.000000 0.000000\n0.000000 9.644777 0.000000\n0.000000 0.691892 11.800198\nHg C S N Cl\n4 4 4 12 8\ndirect\n0.020878 0.833904 0.207174 Hg\n0.520878 0.166096 0.292826 Hg\n0.979122 0.166096 0.792826 Hg\n0.479122 0.833904 0.707174 Hg\n0.062715 0.715560 0.949268 C\n0.562715 0.284440 0.550732 C\n0.937285 0.284440 0.050732 C\n0.437285 0.715560 0.449268 C\n0.159262 0.835809 0.013963 S\n0.659262 0.164191 0.486037 S\n0.840738 0.164191 0.986037 S\n0.340738 0.835809 0.513963 S\n0.669131 0.687320 0.026920 N\n0.169131 0.312680 0.473080 N\n0.330869 0.312680 0.973080 N\n0.830869 0.687320 0.526920 N\n0.703371 0.767866 0.085919 N\n0.203371 0.232134 0.414081 N\n0.296629 0.232134 0.914081 N\n0.796629 0.767866 0.585919 N\n0.994920 0.635636 0.894747 N\n0.494920 0.364364 0.605253 N\n0.005080 0.364364 0.105253 N\n0.505080 0.635636 0.394747 N\n0.029363 0.604536 0.295156 Cl\n0.529363 0.395464 0.204844 Cl\n0.970637 0.395464 0.704844 Cl\n0.470637 0.604536 0.795156 Cl\n0.889599 0.025510 0.288896 Cl\n0.389599 0.974490 0.211104 Cl\n0.110401 0.974490 0.711104 Cl\n0.610401 0.025510 0.788896 Cl\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "C-Cl-Hg-N-S",
"density": 2.445857908723067,
"density_atomic": 0.032952211119784455,
"volume": 971.1032708450708,
"volume_molar": 18.27537684226694,
"formula_full": "Hg4 C4 S4 N12 Cl8",
"formula_reduced": "HgCSN3Cl2",
"formula_anonymous": "ABCD2E3",
"energy": -175.07777958,
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"updated_at": "2021-11-28T01:37:32.064000Z",
"spacegroup": 14
},
{
"id": "mp-1206296",
"created_at": "2022-09-04T14:46:26.143366Z",
"structure_string": "Y4 Co2 Si4\n1.0\n2.069472 5.231045 0.000000\n-2.069472 5.231045 0.000000\n0.000000 4.842581 8.755944\nY Co Si\n4 2 4\ndirect\n0.998649 0.998649 0.329090 Y\n0.001351 0.001351 0.670910 Y\n0.813253 0.813253 0.107234 Y\n0.186747 0.186747 0.892766 Y\n0.726838 0.726838 0.624290 Co\n0.273162 0.273162 0.375710 Co\n0.651412 0.651412 0.433764 Si\n0.348588 0.348588 0.566236 Si\n0.506634 0.506634 0.124992 Si\n0.493366 0.493366 0.875008 Si\n",
"nsites": 10,
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"elements": [
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],
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"density": 5.131461212563427,
"density_atomic": 0.05274958147494257,
"volume": 189.57496382696917,
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"formula_full": "Y4 Co2 Si4",
"formula_reduced": "Y2CoSi2",
"formula_anonymous": "AB2C2",
"energy": -69.24430871999999,
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"spacegroup": 12
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{
"id": "mp-1235451",
"created_at": "2022-09-04T14:46:26.152627Z",
"structure_string": "Sr2 Li1 Ta2 N2 O4\n1.0\n5.126195 0.054181 -2.906470\n-3.331975 4.721131 0.036942\n-0.026397 0.042416 5.779229\nSr Li Ta N O\n2 1 2 2 4\ndirect\n0.408066 0.198786 0.698913 Sr\n0.591934 0.801216 0.301089 Sr\n0.000000 0.500000 0.999999 Li\n0.000000 0.999999 0.999998 Ta\n0.999999 0.500003 0.500001 Ta\n0.999967 0.249104 0.250870 N\n0.000033 0.750896 0.749129 N\n0.037109 0.274077 0.774178 O\n0.500168 0.771001 0.729156 O\n0.962890 0.725920 0.225823 O\n0.499832 0.229000 0.270842 O\n",
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"formula_full": "Sr2 Li1 Ta2 N2 O4",
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{
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"structure_string": "Nd2 Ge4\n1.0\n-2.135183 2.135183 7.745457\n2.135183 -2.135183 7.745457\n2.135183 2.135183 -7.745457\nNd Ge\n2 4\ndirect\n0.750000 0.250000 0.500000 Nd\n0.000000 0.000000 0.000000 Nd\n0.167343 0.667343 0.500000 Ge\n0.582657 0.582657 0.000000 Ge\n0.332657 0.832657 0.500000 Ge\n0.417343 0.417343 0.000000 Ge\n",
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{
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"structure_string": "Ti4 Fe2 B4 Ru8 Rh2\n1.0\n2.944931 0.000000 0.000000\n0.000000 9.152720 0.000000\n0.000000 0.032009 9.242071\nTi Fe B Ru Rh\n4 2 4 8 2\ndirect\n0.000000 0.824813 0.680323 Ti\n0.000000 0.175187 0.319677 Ti\n0.000000 0.675265 0.171363 Ti\n0.000000 0.324735 0.828637 Ti\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.375068 0.125371 B\n0.000000 0.624932 0.874629 B\n0.000000 0.122300 0.626576 B\n0.000000 0.877700 0.373424 B\n0.500000 0.211335 0.074047 Ru\n0.500000 0.788665 0.925953 Ru\n0.500000 0.426751 0.289685 Ru\n0.500000 0.573249 0.710315 Ru\n0.500000 0.925204 0.212579 Ru\n0.500000 0.074796 0.787421 Ru\n0.500000 0.000000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.500000 0.286727 0.573085 Rh\n0.500000 0.713273 0.426915 Rh\n",
"nsites": 20,
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"elements": [
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{
"id": "mp-1247324",
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"structure_string": "Re8 Pb12 N16\n1.0\n7.837812 0.000000 0.000000\n0.000000 8.859052 0.000000\n0.000000 0.000000 10.749930\nRe Pb N\n8 12 16\ndirect\n0.750000 0.500000 0.639920 Re\n0.750000 0.000000 0.860080 Re\n0.250000 0.500000 0.360080 Re\n0.250000 0.000000 0.139920 Re\n0.656585 0.250000 0.750000 Re\n0.843415 0.750000 0.750000 Re\n0.343415 0.750000 0.250000 Re\n0.156585 0.250000 0.250000 Re\n0.564404 0.136573 0.403465 Pb\n0.935596 0.863427 0.403465 Pb\n0.564404 0.363427 0.096535 Pb\n0.935596 0.636573 0.096535 Pb\n0.435596 0.863427 0.596535 Pb\n0.064404 0.136573 0.596535 Pb\n0.435596 0.636573 0.903465 Pb\n0.064404 0.363427 0.903465 Pb\n0.750000 0.500000 0.359219 Pb\n0.750000 0.000000 0.140781 Pb\n0.250000 0.500000 0.640781 Pb\n0.250000 0.000000 0.859219 Pb\n0.803600 0.274802 0.614097 N\n0.696400 0.725198 0.614097 N\n0.803600 0.225198 0.885903 N\n0.696400 0.774802 0.885903 N\n0.196400 0.725198 0.385903 N\n0.303600 0.274802 0.385903 N\n0.196400 0.774802 0.114097 N\n0.303600 0.225198 0.114097 N\n0.558485 0.458379 0.746378 N\n0.941515 0.541621 0.746378 N\n0.558485 0.041621 0.753622 N\n0.941515 0.958379 0.753622 N\n0.441515 0.541621 0.253622 N\n0.058485 0.458379 0.253622 N\n0.441515 0.958379 0.246378 N\n0.058485 0.041621 0.246378 N\n",
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"formula_full": "Re8 Pb12 N16",
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{
"id": "mp-1223928",
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"structure_string": "Ho2 Zn1 Cu1 Si2\n1.0\n0.000000 0.000000 -3.987077\n-2.029492 -3.517706 0.000000\n-6.091003 3.519170 0.000000\nHo Zn Cu Si\n2 1 1 2\ndirect\n0.000000 0.999944 0.003357 Ho\n0.000000 0.499852 0.496504 Ho\n0.500000 0.500106 0.835385 Zn\n0.500000 0.000112 0.332243 Cu\n0.500000 0.499904 0.172828 Si\n0.500000 0.999882 0.659684 Si\n",
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"nelements": 4,
"elements": [
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"Cu",
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],
"chemical_system": "Cu-Ho-Si-Zn",
"density": 7.5076362809846735,
"density_atomic": 0.05267559073912706,
"volume": 113.90475010929953,
"volume_molar": 11.432507306513786,
"formula_full": "Ho2 Zn1 Cu1 Si2",
"formula_reduced": "Ho2ZnCuSi2",
"formula_anonymous": "ABC2D2",
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"energy_per_atom": -4.837642185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -29.16785311,
"band_gap": 0.0,
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"total_magnetization": 0.0007949,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.946000Z",
"spacegroup": 25
},
{
"id": "mp-1521803",
"created_at": "2022-09-04T14:46:26.307577Z",
"structure_string": "Ba1 Sr1 Ga1 Bi1 O6\n1.0\n-0.000000 -4.138598 -4.138598\n4.138598 -0.000000 -4.138598\n4.138598 -4.138598 0.000000\nBa Sr Ga Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Bi\n0.742758 0.257242 0.257242 O\n0.257242 0.742758 0.742758 O\n0.742758 0.257242 0.742758 O\n0.257242 0.742758 0.257242 O\n0.742758 0.742758 0.257242 O\n0.257242 0.257242 0.742758 O\n",
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"nelements": 5,
"elements": [
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"Bi",
"O"
],
"chemical_system": "Ba-Bi-Ga-O-Sr",
"density": 7.0235211022463195,
"density_atomic": 0.07053591001098397,
"volume": 141.7717585048918,
"volume_molar": 8.537694855091857,
"formula_full": "Ba1 Sr1 Ga1 Bi1 O6",
"formula_reduced": "BaSrGaBiO6",
"formula_anonymous": "ABCDE6",
"energy": -63.43250965,
"energy_per_atom": -6.343250965,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -59.31050965,
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"is_magnetic": false,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.229000Z",
"spacegroup": 216
},
{
"id": "mp-865227",
"created_at": "2022-09-04T14:46:16.612068Z",
"structure_string": "Tm1 Mg1 Cd2\n1.0\n0.000000 3.585901 3.585901\n3.585901 0.000000 3.585901\n3.585901 3.585901 0.000000\nTm Mg Cd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Cd\n0.250000 0.250000 0.250000 Cd\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Mg",
"Cd"
],
"chemical_system": "Cd-Mg-Tm",
"density": 7.527730958724928,
"density_atomic": 0.04337456273689434,
"volume": 92.21994984165237,
"volume_molar": 13.884037970664256,
"formula_full": "Tm1 Mg1 Cd2",
"formula_reduced": "TmMgCd2",
"formula_anonymous": "ABC2",
"energy": -9.03191743,
"energy_per_atom": -2.2579793575,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -9.03191743,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0013884,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.635000Z",
"spacegroup": 225
}
]
}