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{
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"results": [
{
"id": "mp-1205930",
"created_at": "2022-09-04T14:39:24.866897Z",
"structure_string": "Li5 Ga4\n1.0\n2.192645 -3.797773 0.000000\n2.192645 3.797773 0.000000\n0.000000 0.000000 8.315474\nLi Ga\n5 4\ndirect\n0.333333 0.666667 0.112966 Li\n0.666667 0.333333 0.887034 Li\n0.333333 0.666667 0.445126 Li\n0.666667 0.333333 0.554874 Li\n0.000000 0.000000 0.000000 Li\n0.333333 0.666667 0.777929 Ga\n0.666667 0.333333 0.222071 Ga\n0.000000 0.000000 0.333878 Ga\n0.000000 0.000000 0.666122 Ga\n",
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{
"id": "mp-1206973",
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"structure_string": "Fe2 Co2 Ge2\n1.0\n2.038332 -3.530495 0.000000\n2.038332 3.530495 0.000000\n0.000000 0.000000 4.981334\nFe Co Ge\n2 2 2\ndirect\n0.333333 0.666667 0.750000 Fe\n0.666667 0.333333 0.250000 Fe\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.333333 0.666667 0.250000 Ge\n0.666667 0.333333 0.750000 Ge\n",
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"spacegroup": 194
},
{
"id": "mp-699363",
"created_at": "2022-09-04T14:39:24.257918Z",
"structure_string": "Sr2 La2 Mn2 Ru2 O12\n1.0\n0.000022 5.644754 -0.144413\n-0.000025 0.196931 8.026222\n5.765849 0.000022 -0.000018\nSr La Mn Ru O\n2 2 2 2 12\ndirect\n0.993836 0.251052 0.961871 Sr\n0.493829 0.751055 0.538126 Sr\n0.510609 0.252137 0.448914 La\n0.010616 0.752136 0.051093 La\n0.500460 0.501375 0.993021 Mn\n0.000470 0.001378 0.506989 Mn\n0.500405 0.000040 0.997786 Ru\n0.000398 0.500041 0.502212 Ru\n0.430173 0.240950 0.027711 O\n0.930171 0.740949 0.472291 O\n0.796195 0.457958 0.225275 O\n0.296193 0.957958 0.274718 O\n0.777855 0.037538 0.203530 O\n0.277858 0.537538 0.296464 O\n0.090451 0.258968 0.518490 O\n0.590449 0.758965 0.981512 O\n0.712313 0.455275 0.693654 O\n0.212313 0.955272 0.806346 O\n0.687707 0.044708 0.709959 O\n0.187702 0.544708 0.790039 O\n",
"nsites": 20,
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"chemical_system": "La-Mn-O-Ru-Sr",
"density": 6.079896757584659,
"density_atomic": 0.07651349047445744,
"volume": 261.39181307741563,
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"formula_full": "Sr2 La2 Mn2 Ru2 O12",
"formula_reduced": "SrLaMnRuO6",
"formula_anonymous": "ABCDE6",
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"spacegroup": 7
},
{
"id": "mp-1047928",
"created_at": "2022-09-04T14:39:24.268021Z",
"structure_string": "Mn6 P6 O26\n1.0\n6.218143 0.000000 0.000000\n0.000000 7.436184 0.000000\n0.000000 1.718983 10.328137\nMn P O\n6 6 26\ndirect\n0.250000 0.631863 0.196811 Mn\n0.750000 0.368137 0.803189 Mn\n0.250000 0.234319 0.447434 Mn\n0.500000 0.000000 0.000000 Mn\n0.750000 0.765681 0.552566 Mn\n0.000000 0.000000 0.000000 Mn\n0.250000 0.786777 0.473717 P\n0.750000 0.213223 0.526283 P\n0.250000 0.260609 0.768222 P\n0.750000 0.739391 0.231778 P\n0.750000 0.693358 0.883281 P\n0.250000 0.306642 0.116719 P\n0.750000 0.648419 0.741220 O\n0.553599 0.259310 0.435241 O\n0.250000 0.197333 0.637524 O\n0.544995 0.797348 0.910998 O\n0.750000 0.351607 0.623062 O\n0.750000 0.125380 0.899840 O\n0.250000 0.648393 0.376938 O\n0.044995 0.202652 0.089002 O\n0.250000 0.981100 0.400149 O\n0.750000 0.018900 0.599851 O\n0.054469 0.372264 0.797299 O\n0.250000 0.874620 0.100160 O\n0.554469 0.627736 0.202701 O\n0.750000 0.491358 0.953490 O\n0.750000 0.802667 0.362476 O\n0.455005 0.202652 0.089002 O\n0.946401 0.259310 0.435241 O\n0.446401 0.740690 0.564759 O\n0.445531 0.372264 0.797299 O\n0.250000 0.351581 0.258780 O\n0.750000 0.920171 0.121798 O\n0.250000 0.079829 0.878202 O\n0.945531 0.627736 0.202701 O\n0.955005 0.797348 0.910998 O\n0.053599 0.740690 0.564759 O\n0.250000 0.508642 0.046510 O\n",
"nsites": 38,
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"elements": [
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],
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"density": 3.238756262618118,
"density_atomic": 0.07957025938206135,
"volume": 477.565365440632,
"volume_molar": 7.568331191537698,
"formula_full": "Mn6 P6 O26",
"formula_reduced": "Mn3P3O13",
"formula_anonymous": "A3B3C13",
"energy": -302.50961519,
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"updated_at": "2021-11-28T01:34:41.635000Z",
"spacegroup": 11
},
{
"id": "mp-866669",
"created_at": "2022-09-04T14:39:24.332904Z",
"structure_string": "Sr34 Li12 Hg18\n1.0\n-8.333755 8.333755 8.333755\n8.333755 -8.333755 8.333755\n8.333755 8.333755 -8.333755\nSr Li Hg\n34 12 18\ndirect\n0.000000 0.000000 0.000000 Sr\n0.261073 0.448861 0.448861 Sr\n0.738927 0.187788 0.187788 Sr\n0.000000 0.500000 0.500000 Sr\n0.261073 0.812212 0.812212 Sr\n0.738927 0.551139 0.551139 Sr\n0.448861 0.261073 0.448861 Sr\n0.551139 0.551139 0.738927 Sr\n0.551139 0.812212 0.000000 Sr\n0.448861 0.000000 0.187788 Sr\n0.250000 0.500000 0.750000 Sr\n0.750000 0.250000 0.500000 Sr\n0.000000 0.187788 0.448861 Sr\n0.000000 0.551139 0.812212 Sr\n0.187788 0.738927 0.187788 Sr\n0.812212 0.551139 0.000000 Sr\n0.187788 0.000000 0.448861 Sr\n0.812212 0.812212 0.261073 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.250000 0.750000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 0.750000 0.250000 Sr\n0.812212 0.261073 0.812212 Sr\n0.187788 0.448861 0.000000 Sr\n0.187788 0.187788 0.738927 Sr\n0.812212 0.000000 0.551139 Sr\n0.000000 0.448861 0.187788 Sr\n0.000000 0.812212 0.551139 Sr\n0.250000 0.750000 0.500000 Sr\n0.750000 0.500000 0.250000 Sr\n0.551139 0.738927 0.551139 Sr\n0.551139 0.000000 0.812212 Sr\n0.448861 0.187788 0.000000 Sr\n0.448861 0.448861 0.261073 Sr\n0.704075 0.852038 0.852038 Li\n0.295925 0.147962 0.147962 Li\n0.852038 0.704075 0.852038 Li\n0.147962 0.852038 0.000000 Li\n0.147962 0.147962 0.295925 Li\n0.852038 0.000000 0.147962 Li\n0.000000 0.852038 0.147962 Li\n0.000000 0.147962 0.852038 Li\n0.147962 0.295925 0.147962 Li\n0.852038 0.147962 0.000000 Li\n0.147962 0.000000 0.852038 Li\n0.852038 0.852038 0.704075 Li\n0.000000 0.231166 0.231166 Hg\n0.409357 0.704678 0.704678 Hg\n0.590643 0.295322 0.295322 Hg\n0.000000 0.768834 0.768834 Hg\n0.231166 0.000000 0.231166 Hg\n0.768834 0.768834 0.000000 Hg\n0.704678 0.409357 0.704678 Hg\n0.295322 0.295322 0.590643 Hg\n0.704678 0.000000 0.295322 Hg\n0.295322 0.704678 0.000000 Hg\n0.000000 0.295322 0.704678 Hg\n0.000000 0.704678 0.295322 Hg\n0.295322 0.590643 0.295322 Hg\n0.704678 0.295322 0.000000 Hg\n0.295322 0.000000 0.704678 Hg\n0.704678 0.704678 0.409357 Hg\n0.768834 0.000000 0.768834 Hg\n0.231166 0.231166 0.000000 Hg\n",
"nsites": 64,
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"elements": [
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"Hg"
],
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"density": 4.786163431498778,
"density_atomic": 0.027643803458297183,
"volume": 2315.1662214842813,
"volume_molar": 21.7847763571495,
"formula_full": "Sr34 Li12 Hg18",
"formula_reduced": "Sr17(Li2Hg3)3",
"formula_anonymous": "A6B9C17",
"energy": -107.06087009,
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"updated_at": "2021-11-28T01:34:24.830000Z",
"spacegroup": 229
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{
"id": "mp-673635",
"created_at": "2022-09-04T14:39:24.260740Z",
"structure_string": "Fe24 N8\n1.0\n2.328446 -4.032987 0.000000\n2.328446 4.032987 0.000000\n0.000000 0.000000 17.231024\nFe N\n24 8\ndirect\n0.005954 0.339661 0.937716 Fe\n0.999562 0.327711 0.187334 Fe\n0.000062 0.325928 0.687648 Fe\n0.333707 0.339661 0.062284 Fe\n0.326705 0.326842 0.562589 Fe\n0.325866 0.325928 0.312352 Fe\n0.328150 0.327711 0.812666 Fe\n0.660339 0.666293 0.937716 Fe\n0.672289 0.671850 0.187334 Fe\n0.674072 0.674134 0.687648 Fe\n0.673158 0.673295 0.437411 Fe\n0.333707 0.994046 0.937716 Fe\n0.328150 0.000438 0.187334 Fe\n0.326705 0.999863 0.437411 Fe\n0.325866 0.999938 0.687648 Fe\n0.660339 0.994046 0.062284 Fe\n0.674072 0.999938 0.312352 Fe\n0.673158 0.999863 0.562589 Fe\n0.672289 0.000438 0.812666 Fe\n0.005954 0.666293 0.062284 Fe\n0.000062 0.674134 0.312352 Fe\n0.000137 0.673295 0.562589 Fe\n0.999562 0.671850 0.812666 Fe\n0.000137 0.326842 0.437411 Fe\n0.333333 0.666667 0.249461 N\n0.333333 0.666667 0.500000 N\n0.333333 0.666667 0.750539 N\n0.000000 0.000000 0.000000 N\n0.666667 0.333333 0.124649 N\n0.666667 0.333333 0.374998 N\n0.666667 0.333333 0.625002 N\n0.666667 0.333333 0.875351 N\n",
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"formula_full": "Fe24 N8",
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{
"id": "mp-1185982",
"created_at": "2022-09-04T14:39:24.273120Z",
"structure_string": "Mg1 Tl3\n1.0\n0.000000 3.858539 3.858539\n3.858539 0.000000 3.858539\n3.858539 3.858539 0.000000\nMg Tl\n1 3\ndirect\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Tl\n0.500000 0.500000 0.500000 Tl\n0.750000 0.750000 0.750000 Tl\n",
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"formula_full": "Mg1 Tl3",
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"spacegroup": 225
},
{
"id": "mp-1007758",
"created_at": "2022-09-04T14:39:24.390098Z",
"structure_string": "Hf2 Cd2\n1.0\n3.087870 0.000000 0.000000\n0.000000 3.087870 0.000000\n0.000000 0.000000 9.168961\nHf Cd\n2 2\ndirect\n0.000000 0.500000 0.883038 Hf\n0.500000 0.000000 0.116962 Hf\n0.000000 0.500000 0.375729 Cd\n0.500000 0.000000 0.624271 Cd\n",
"nsites": 4,
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"formula_full": "Hf2 Cd2",
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{
"id": "mp-1207076",
"created_at": "2022-09-04T14:39:24.412730Z",
"structure_string": "Lu2 Fe4 Si2 C2\n1.0\n3.656103 0.000000 0.000000\n-1.828052 5.213697 0.000000\n0.000000 0.000000 6.716926\nLu Fe Si C\n2 4 2 2\ndirect\n0.453224 0.906448 0.250000 Lu\n0.546776 0.093552 0.750000 Lu\n0.165271 0.330543 0.061330 Fe\n0.834729 0.669458 0.938670 Fe\n0.834729 0.669458 0.561330 Fe\n0.165271 0.330543 0.438670 Fe\n0.732585 0.465171 0.250000 Si\n0.267415 0.534829 0.750000 Si\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
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"formula_full": "Lu2 Fe4 Si2 C2",
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"spacegroup": 63
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{
"id": "mp-1376614",
"created_at": "2022-09-04T14:39:24.524052Z",
"structure_string": "Li5 Cu2 Ni3 O10\n1.0\n5.033986 0.000000 0.000000\n-0.998116 5.032392 0.000000\n-1.709843 -2.609682 6.995956\nLi Cu Ni O\n5 2 3 10\ndirect\n0.800227 0.496217 0.404337 Li\n0.600457 0.503272 0.784313 Li\n0.000000 0.000000 0.500000 Li\n0.399543 0.496728 0.215687 Li\n0.199773 0.503783 0.595663 Li\n0.401798 0.001835 0.696154 Cu\n0.598202 0.998165 0.303846 Cu\n0.000000 0.500000 0.000000 Ni\n0.800652 0.999315 0.897547 Ni\n0.199348 0.000685 0.102453 Ni\n0.181832 0.257210 0.863104 O\n0.399339 0.769748 0.932191 O\n0.602756 0.768016 0.529999 O\n0.981486 0.241401 0.239555 O\n0.767755 0.232996 0.661841 O\n0.232245 0.767004 0.338159 O\n0.018514 0.758599 0.760445 O\n0.397244 0.231984 0.470001 O\n0.600661 0.230252 0.067809 O\n0.818168 0.742790 0.136896 O\n",
"nsites": 20,
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"formula_full": "Li5 Cu2 Ni3 O10",
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{
"id": "mp-1110597",
"created_at": "2022-09-04T14:39:24.292644Z",
"structure_string": "Rb2 V1 Ag1 F6\n1.0\n6.245713 0.000000 0.000000\n3.122857 5.408946 0.000000\n3.122857 1.802982 5.099603\nRb V Ag F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 Ag\n0.222533 0.777467 0.222533 F\n0.777467 0.777467 0.222533 F\n0.777467 0.222533 0.777467 F\n0.777467 0.222533 0.222533 F\n0.222533 0.777467 0.777467 F\n0.222533 0.222533 0.777467 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"V",
"Ag",
"F"
],
"chemical_system": "Ag-F-Rb-V",
"density": 4.277031504802967,
"density_atomic": 0.05804555425967411,
"volume": 172.27848243577344,
"volume_molar": 10.374852711474153,
"formula_full": "Rb2 V1 Ag1 F6",
"formula_reduced": "Rb2VAgF6",
"formula_anonymous": "ABC2D6",
"energy": -52.4361476,
"energy_per_atom": -5.24361476,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.96414759999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999935,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.349000Z",
"spacegroup": 225
},
{
"id": "mp-1210802",
"created_at": "2022-09-04T14:39:24.295206Z",
"structure_string": "Tb12 Ga60 Ru16\n1.0\n8.809108 0.000000 0.000000\n0.000000 9.682026 0.000000\n0.000000 0.000000 17.824223\nTb Ga Ru\n12 60 16\ndirect\n0.375671 0.250000 0.168058 Tb\n0.624329 0.750000 0.831942 Tb\n0.124329 0.750000 0.668058 Tb\n0.875671 0.250000 0.331942 Tb\n0.375323 0.250000 0.748335 Tb\n0.624677 0.750000 0.251665 Tb\n0.124677 0.750000 0.248335 Tb\n0.875323 0.250000 0.751665 Tb\n0.125765 0.250000 0.524593 Tb\n0.874235 0.750000 0.475407 Tb\n0.374235 0.750000 0.024593 Tb\n0.625765 0.250000 0.975407 Tb\n0.126474 0.060496 0.252800 Ga\n0.873526 0.939504 0.747200 Ga\n0.373526 0.939504 0.752800 Ga\n0.873526 0.560496 0.747200 Ga\n0.626474 0.060496 0.247200 Ga\n0.126474 0.439504 0.252800 Ga\n0.626474 0.439504 0.247200 Ga\n0.373526 0.560496 0.752800 Ga\n0.007518 0.250000 0.168379 Ga\n0.992482 0.750000 0.831621 Ga\n0.492482 0.750000 0.668379 Ga\n0.507518 0.250000 0.331621 Ga\n0.132825 0.250000 0.041788 Ga\n0.867175 0.750000 0.958212 Ga\n0.367175 0.750000 0.541788 Ga\n0.632825 0.250000 0.458212 Ga\n0.374465 0.577289 0.331573 Ga\n0.625535 0.422711 0.668427 Ga\n0.125535 0.422711 0.831573 Ga\n0.625535 0.077289 0.668427 Ga\n0.874465 0.577289 0.168427 Ga\n0.374465 0.922711 0.331573 Ga\n0.874465 0.922711 0.168427 Ga\n0.125535 0.077289 0.831573 Ga\n0.221343 0.250000 0.359161 Ga\n0.778657 0.750000 0.640839 Ga\n0.278657 0.750000 0.859161 Ga\n0.721343 0.250000 0.140839 Ga\n0.124133 0.086852 0.671788 Ga\n0.875867 0.913148 0.328212 Ga\n0.375867 0.913148 0.171788 Ga\n0.875867 0.586852 0.328212 Ga\n0.624133 0.086852 0.828212 Ga\n0.124133 0.413148 0.671788 Ga\n0.624133 0.413148 0.828212 Ga\n0.375867 0.586852 0.171788 Ga\n0.377518 0.061218 0.465264 Ga\n0.622482 0.938782 0.534736 Ga\n0.122482 0.938782 0.965264 Ga\n0.622482 0.561218 0.534736 Ga\n0.877518 0.061218 0.034736 Ga\n0.377518 0.438782 0.465264 Ga\n0.877518 0.438782 0.034736 Ga\n0.122482 0.561218 0.965264 Ga\n0.451039 0.250000 0.577627 Ga\n0.548961 0.750000 0.422373 Ga\n0.048961 0.750000 0.077627 Ga\n0.951039 0.250000 0.922373 Ga\n0.304522 0.250000 0.918129 Ga\n0.695478 0.750000 0.081871 Ga\n0.195478 0.750000 0.418129 Ga\n0.804522 0.250000 0.581871 Ga\n0.373707 0.068641 0.032912 Ga\n0.626293 0.931359 0.967088 Ga\n0.126293 0.931359 0.532912 Ga\n0.626293 0.568641 0.967088 Ga\n0.873707 0.068641 0.467088 Ga\n0.373707 0.431359 0.032912 Ga\n0.873707 0.431359 0.467088 Ga\n0.126293 0.568641 0.532912 Ga\n0.117823 0.003781 0.390220 Ru\n0.882177 0.996219 0.609780 Ru\n0.382177 0.996219 0.890220 Ru\n0.882177 0.503781 0.609780 Ru\n0.617823 0.003781 0.109780 Ru\n0.117823 0.496219 0.390220 Ru\n0.617823 0.496219 0.109780 Ru\n0.382177 0.503781 0.890220 Ru\n0.130185 0.004808 0.113353 Ru\n0.869815 0.995192 0.886647 Ru\n0.369815 0.995192 0.613353 Ru\n0.869815 0.504808 0.886647 Ru\n0.630185 0.004808 0.386647 Ru\n0.130185 0.495192 0.113353 Ru\n0.630185 0.495192 0.386647 Ru\n0.369815 0.504808 0.613353 Ru\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Tb",
"Ga",
"Ru"
],
"chemical_system": "Ga-Ru-Tb",
"density": 8.418984619702982,
"density_atomic": 0.057886046093557436,
"volume": 1520.2282059094405,
"volume_molar": 10.403441185578313,
"formula_full": "Tb12 Ga60 Ru16",
"formula_reduced": "Tb3Ga15Ru4",
"formula_anonymous": "A3B4C15",
"energy": -431.65589764999993,
"energy_per_atom": -4.905180655113636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -431.65589764999993,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2805825,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.853000Z",
"spacegroup": 62
}
]
}