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{
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"results": [
{
"id": "mp-1223481",
"created_at": "2022-09-04T14:42:42.086227Z",
"structure_string": "K2 Cr2 Ni2 F12\n1.0\n-3.654788 3.663125 5.202522\n3.654788 -3.663125 5.202522\n3.654788 3.663125 -5.202522\nK Cr Ni F\n2 2 2 12\ndirect\n0.371655 0.121655 0.250000 K\n0.628345 0.878345 0.750000 K\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.319021 0.569021 0.750000 F\n0.925328 0.175328 0.750000 F\n0.329112 0.184845 0.758468 F\n0.926377 0.570644 0.741532 F\n0.329112 0.570644 0.144266 F\n0.926377 0.184845 0.355734 F\n0.680979 0.430979 0.250000 F\n0.074672 0.824672 0.250000 F\n0.670888 0.815155 0.241532 F\n0.073623 0.429356 0.258468 F\n0.670888 0.429356 0.855734 F\n0.073623 0.815155 0.644266 F\n",
"nsites": 18,
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"elements": [
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"chemical_system": "Cr-F-K-Ni",
"density": 3.144344914744953,
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"volume": 278.6043196761108,
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"formula_full": "K2 Cr2 Ni2 F12",
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"updated_at": "2021-11-28T01:35:53.152000Z",
"spacegroup": 74
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{
"id": "mp-26062",
"created_at": "2022-09-04T14:47:58.120966Z",
"structure_string": "Mn4 P6 O24\n1.0\n7.780506 -4.079675 0.000000\n7.780506 4.079675 0.000000\n5.641346 0.000000 6.734630\nMn P O\n4 6 24\ndirect\n0.650246 0.650246 0.650246 Mn\n0.349754 0.349754 0.349754 Mn\n0.857060 0.857060 0.857060 Mn\n0.142940 0.142940 0.142940 Mn\n0.538629 0.963377 0.250830 P\n0.461371 0.036623 0.749170 P\n0.036623 0.749170 0.461371 P\n0.963377 0.250830 0.538629 P\n0.250830 0.538629 0.963377 P\n0.749170 0.461371 0.036623 P\n0.167083 0.210827 0.525193 O\n0.746744 0.868798 0.114280 O\n0.210827 0.525193 0.167083 O\n0.618985 0.008861 0.799712 O\n0.008861 0.799712 0.618985 O\n0.868798 0.114280 0.746744 O\n0.832917 0.789173 0.474807 O\n0.114280 0.746744 0.868798 O\n0.131202 0.885720 0.253256 O\n0.525193 0.167083 0.210827 O\n0.253256 0.131202 0.885720 O\n0.491718 0.177074 0.530887 O\n0.789173 0.474807 0.832917 O\n0.508282 0.822926 0.469113 O\n0.822926 0.469113 0.508282 O\n0.381015 0.991139 0.200288 O\n0.177074 0.530887 0.491718 O\n0.474807 0.832917 0.789173 O\n0.991139 0.200288 0.381015 O\n0.885720 0.253256 0.131202 O\n0.530887 0.491718 0.177074 O\n0.469113 0.508282 0.822926 O\n0.200288 0.381015 0.991139 O\n0.799712 0.618985 0.008861 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Mn",
"P",
"O"
],
"chemical_system": "Mn-O-P",
"density": 3.066678756939808,
"density_atomic": 0.07952465096000345,
"volume": 427.540386402955,
"volume_molar": 7.572671727951133,
"formula_full": "Mn4 P6 O24",
"formula_reduced": "Mn2(PO4)3",
"formula_anonymous": "A2B3C12",
"energy": -263.2886421,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.351000Z",
"spacegroup": 148
},
{
"id": "mp-849390",
"created_at": "2022-09-04T14:42:18.315700Z",
"structure_string": "Li4 Mn2 Si8 O20\n1.0\n6.975302 0.000000 0.000000\n3.483138 6.798249 0.000000\n2.033943 2.983715 9.075550\nLi Mn Si O\n4 2 8 20\ndirect\n0.860853 0.751235 0.055418 Li\n0.467261 0.313519 0.576525 Li\n0.532739 0.686481 0.423475 Li\n0.139147 0.248765 0.944582 Li\n0.062928 0.692510 0.422925 Mn\n0.937072 0.307490 0.577075 Mn\n0.700980 0.051228 0.185624 Si\n0.251486 0.357892 0.255414 Si\n0.805031 0.385662 0.238241 Si\n0.384031 0.722813 0.141939 Si\n0.615969 0.277187 0.858061 Si\n0.194969 0.614338 0.761759 Si\n0.748514 0.642108 0.744586 Si\n0.299020 0.948772 0.814376 Si\n0.699376 0.075816 0.008244 O\n0.306166 0.550466 0.138350 O\n0.451630 0.135988 0.252754 O\n0.048035 0.377641 0.180141 O\n0.809929 0.196265 0.194674 O\n0.653082 0.613681 0.122235 O\n0.194463 0.373231 0.420967 O\n0.836790 0.808469 0.259097 O\n0.696463 0.215512 0.710323 O\n0.268483 0.618207 0.593848 O\n0.731517 0.381793 0.406152 O\n0.303537 0.784488 0.289677 O\n0.163210 0.191531 0.740903 O\n0.805537 0.626769 0.579033 O\n0.346918 0.386319 0.877765 O\n0.190071 0.803735 0.805326 O\n0.951965 0.622359 0.819859 O\n0.548370 0.864012 0.747246 O\n0.693834 0.449534 0.861650 O\n0.300624 0.924184 0.991756 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 2.6326863850312434,
"density_atomic": 0.07900341788820861,
"volume": 430.36112751616224,
"volume_molar": 7.622633198631289,
"formula_full": "Li4 Mn2 Si8 O20",
"formula_reduced": "Li2Mn(Si2O5)2",
"formula_anonymous": "AB2C4D10",
"energy": -268.34315097,
"energy_per_atom": -7.892445616764706,
"energy_above_hull": null,
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"band_gap": 3.0364,
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"updated_at": "2021-11-28T01:35:44.176000Z",
"spacegroup": 2
},
{
"id": "mp-1228826",
"created_at": "2022-09-04T14:39:29.208418Z",
"structure_string": "Ba3 Fe2 Ge4 O14\n1.0\n4.310314 7.520612 0.000000\n-4.310314 7.520612 0.000000\n0.000000 0.074451 5.348482\nBa Fe Ge O\n3 2 4 14\ndirect\n0.574878 0.425122 0.000000 Ba\n0.418074 0.996187 0.004231 Ba\n0.003813 0.581926 0.995769 Ba\n0.003028 0.996972 0.000000 Fe\n0.236208 0.763792 0.500000 Fe\n0.754995 0.998484 0.493679 Ge\n0.001516 0.245005 0.506321 Ge\n0.334234 0.332288 0.508480 Ge\n0.667712 0.665766 0.491520 Ge\n0.884281 0.221860 0.758453 O\n0.215934 0.904200 0.775113 O\n0.893347 0.891974 0.749480 O\n0.108026 0.106653 0.250520 O\n0.095800 0.784066 0.224887 O\n0.778140 0.115719 0.241547 O\n0.334353 0.329311 0.185959 O\n0.670689 0.665647 0.814041 O\n0.844682 0.461261 0.354274 O\n0.471121 0.701248 0.342535 O\n0.706599 0.834971 0.350070 O\n0.165029 0.293401 0.649930 O\n0.298752 0.528879 0.657465 O\n0.538739 0.155318 0.645726 O\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Ba",
"Fe",
"Ge",
"O"
],
"chemical_system": "Ba-Fe-Ge-O",
"density": 4.9718377698312155,
"density_atomic": 0.06632926875330651,
"volume": 346.7549157754502,
"volume_molar": 9.079160487050892,
"formula_full": "Ba3 Fe2 Ge4 O14",
"formula_reduced": "Ba3Fe2(Ge2O7)2",
"formula_anonymous": "A2B3C4D14",
"energy": -165.78961865,
"energy_per_atom": -7.208244289130435,
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"updated_at": "2021-11-28T01:34:40.330000Z",
"spacegroup": 5
},
{
"id": "mp-569118",
"created_at": "2022-09-04T14:45:53.338420Z",
"structure_string": "Cs6 Mn2 I10\n1.0\n-5.230143 5.230143 8.399372\n5.230143 -5.230143 8.399372\n5.230143 5.230143 -8.399372\nCs Mn I\n6 2 10\ndirect\n0.843808 0.656192 0.500000 Cs\n0.750000 0.750000 0.000000 Cs\n0.343808 0.843808 0.187617 Cs\n0.156192 0.343808 0.500000 Cs\n0.250000 0.250000 0.000000 Cs\n0.656192 0.156192 0.812383 Cs\n0.250000 0.750000 0.500000 Mn\n0.750000 0.250000 0.500000 Mn\n0.491166 0.699885 0.500000 I\n0.508834 0.300115 0.500000 I\n0.699885 0.199885 0.208719 I\n0.800115 0.008834 0.500000 I\n0.500000 0.500000 0.000000 I\n0.199885 0.991166 0.500000 I\n0.008834 0.508834 0.208719 I\n0.300115 0.800115 0.791281 I\n0.991166 0.491166 0.791281 I\n0.000000 0.000000 0.000000 I\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Cs",
"Mn",
"I"
],
"chemical_system": "Cs-I-Mn",
"density": 3.9322815159702333,
"density_atomic": 0.019585676234180043,
"volume": 919.0389846528357,
"volume_molar": 30.747678497260313,
"formula_full": "Cs6 Mn2 I10",
"formula_reduced": "Cs3MnI5",
"formula_anonymous": "AB3C5",
"energy": -64.59798375,
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"energy_above_hull": null,
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"energy_uncorrected": -60.80798374999999,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:37:09.624000Z",
"spacegroup": 140
},
{
"id": "mp-554144",
"created_at": "2022-09-04T14:47:58.348866Z",
"structure_string": "K3 Mn2 F7\n1.0\n-2.130433 2.130433 10.940449\n2.130433 -2.130433 10.940449\n2.130433 2.130433 -10.940449\nK Mn F\n3 2 7\ndirect\n0.314629 0.314629 0.000000 K\n0.685371 0.685371 0.000000 K\n0.500000 0.500000 0.000000 K\n0.098106 0.098106 0.000000 Mn\n0.901894 0.901894 0.000000 Mn\n0.000000 0.000000 0.000000 F\n0.903534 0.403534 0.500000 F\n0.403534 0.903534 0.500000 F\n0.096466 0.596466 0.500000 F\n0.596466 0.096466 0.500000 F\n0.194983 0.194983 0.000000 F\n0.805017 0.805017 0.000000 F\n",
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"F"
],
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"density": 3.011018683719464,
"density_atomic": 0.060415774530034154,
"volume": 198.62362261092105,
"volume_molar": 9.967828446867378,
"formula_full": "K3 Mn2 F7",
"formula_reduced": "K3Mn2F7",
"formula_anonymous": "A2B3C7",
"energy": -71.13251296000001,
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"updated_at": "2021-11-28T01:38:23.272000Z",
"spacegroup": 139
},
{
"id": "mp-675600",
"created_at": "2022-09-04T14:43:55.486567Z",
"structure_string": "Hf6 Pb1 O18\n1.0\n4.142393 5.878912 0.000000\n-4.142393 5.878912 0.000000\n0.000000 2.938977 8.749202\nHf Pb O\n6 1 18\ndirect\n0.161443 0.669603 0.337961 Hf\n0.500000 0.000000 0.000000 Hf\n0.838557 0.330397 0.662039 Hf\n0.669603 0.161443 0.337961 Hf\n0.000000 0.500000 0.000000 Hf\n0.330397 0.838557 0.662039 Hf\n0.500000 0.500000 0.000000 Pb\n0.251337 0.748663 0.500000 O\n0.897966 0.420550 0.840597 O\n0.579450 0.102034 0.159403 O\n0.420408 0.420408 0.317472 O\n0.740468 0.740468 0.000128 O\n0.083014 0.083014 0.667397 O\n0.748663 0.251337 0.500000 O\n0.000000 0.500000 0.500000 O\n0.102034 0.579450 0.159403 O\n0.340470 0.818729 0.159365 O\n0.420550 0.897966 0.840597 O\n0.659530 0.181271 0.840635 O\n0.916986 0.916986 0.332603 O\n0.259532 0.259532 0.999872 O\n0.579592 0.579592 0.682528 O\n0.500000 0.000000 0.500000 O\n0.818729 0.340470 0.159365 O\n0.181271 0.659530 0.840635 O\n",
"nsites": 25,
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"elements": [
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"Pb",
"O"
],
"chemical_system": "Hf-O-Pb",
"density": 6.102811930575182,
"density_atomic": 0.058666923026580116,
"volume": 426.1345015260694,
"volume_molar": 10.2649678035297,
"formula_full": "Hf6 Pb1 O18",
"formula_reduced": "Hf6PbO18",
"formula_anonymous": "AB6C18",
"energy": -218.44569447,
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"updated_at": "2021-11-28T01:36:19.382000Z",
"spacegroup": 12
},
{
"id": "mp-1233746",
"created_at": "2022-09-04T14:43:02.171370Z",
"structure_string": "Mg1 Mn2 P2 H4 O10\n1.0\n5.294284 -0.499555 -1.631730\n-1.188696 4.935428 -1.210288\n-0.302320 0.272975 8.011850\nMg Mn P H O\n1 2 2 4 10\ndirect\n0.019653 0.784887 0.091377 Mg\n0.014798 0.558067 0.517800 Mn\n0.527535 0.019725 0.986794 Mn\n0.362643 0.508228 0.209421 P\n0.626549 0.474281 0.752816 P\n0.774302 0.860962 0.305051 H\n0.030941 0.149679 0.334984 H\n0.195354 0.129760 0.694442 H\n0.989041 0.940535 0.766179 H\n0.317100 0.650869 0.051721 O\n0.168768 0.583813 0.300152 O\n0.697456 0.382634 0.933267 O\n0.768808 0.371758 0.634717 O\n0.663482 0.640865 0.346309 O\n0.298786 0.192475 0.138368 O\n0.315929 0.379832 0.641437 O\n0.741600 0.800692 0.839468 O\n0.147154 0.950288 0.730175 O\n0.865097 0.008151 0.243377 O\n",
"nsites": 19,
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"elements": [
"Mg",
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-Mg-Mn-O-P",
"density": 2.9280365321866038,
"density_atomic": 0.09302341970544233,
"volume": 204.24964014614062,
"volume_molar": 6.47378991126003,
"formula_full": "Mg1 Mn2 P2 H4 O10",
"formula_reduced": "MgMn2P2(H2O5)2",
"formula_anonymous": "AB2C2D4E10",
"energy": -135.6388081,
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"updated_at": "2021-11-28T01:35:57.413000Z",
"spacegroup": 1
},
{
"id": "mp-1175099",
"created_at": "2022-09-04T14:46:42.552100Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n1.458377 7.593529 0.000000\n-1.458377 7.593529 0.000000\n0.000000 3.263254 9.726231\nLi Mn Co O\n7 2 3 12\ndirect\n0.168009 0.168009 0.260329 Li\n0.830377 0.830377 0.749529 Li\n0.500622 0.500622 0.252639 Li\n0.169322 0.169322 0.734531 Li\n0.829537 0.829537 0.257030 Li\n0.502916 0.502916 0.743466 Li\n0.665363 0.665363 0.503441 Li\n0.000389 0.000389 0.000777 Mn\n0.003020 0.003020 0.502856 Mn\n0.329457 0.329457 0.998922 Co\n0.674139 0.674139 0.001438 Co\n0.325256 0.325256 0.493948 Co\n0.244687 0.244687 0.876259 O\n0.915629 0.915629 0.391830 O\n0.574772 0.574772 0.892420 O\n0.258964 0.258964 0.378196 O\n0.917053 0.917053 0.891887 O\n0.572966 0.572966 0.389233 O\n0.076084 0.076084 0.617037 O\n0.747019 0.747019 0.121892 O\n0.423941 0.423941 0.607374 O\n0.083591 0.083591 0.109889 O\n0.759161 0.759161 0.614023 O\n0.427724 0.427724 0.111054 O\n",
"nsites": 24,
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"elements": [
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"Mn",
"Co",
"O"
],
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"volume": 215.42100017476236,
"volume_molar": 5.405398273801682,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -156.60303376,
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"spacegroup": 8
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{
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{
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"structure_string": "Er2 Fe2 C12 N12 O10\n1.0\n3.724879 -6.451680 0.000000\n3.724879 6.451680 0.000000\n0.000000 0.000000 13.408545\nEr Fe C N O\n2 2 12 12 10\ndirect\n0.333333 0.666667 0.750000 Er\n0.666667 0.333333 0.250000 Er\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.752244 0.890253 0.917979 C\n0.247756 0.109747 0.082021 C\n0.138009 0.247756 0.917979 C\n0.247756 0.109747 0.417979 C\n0.861991 0.752244 0.082021 C\n0.752244 0.890253 0.582021 C\n0.109747 0.861991 0.917979 C\n0.861991 0.752244 0.417979 C\n0.890253 0.138009 0.082021 C\n0.138009 0.247756 0.582021 C\n0.890253 0.138009 0.417979 C\n0.109747 0.861991 0.582021 C\n0.608829 0.823177 0.864440 N\n0.391171 0.176823 0.135560 N\n0.214348 0.391171 0.864440 N\n0.391171 0.176823 0.364440 N\n0.785652 0.608829 0.135560 N\n0.608829 0.823177 0.635560 N\n0.176823 0.785652 0.864440 N\n0.785652 0.608829 0.364440 N\n0.823177 0.214348 0.135560 N\n0.214348 0.391171 0.635560 N\n0.823177 0.214348 0.364440 N\n0.176823 0.785652 0.635560 N\n0.666667 0.333333 0.849096 O\n0.333333 0.666667 0.150904 O\n0.333333 0.666667 0.349096 O\n0.666667 0.333333 0.650904 O\n0.880956 0.420887 0.750000 O\n0.119044 0.579113 0.250000 O\n0.539931 0.119044 0.750000 O\n0.460069 0.880956 0.250000 O\n0.579113 0.460069 0.750000 O\n0.420887 0.539931 0.250000 O\n",
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"formula_full": "Er2 Fe2 C12 N12 O10",
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},
{
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"created_at": "2022-09-04T14:47:27.703371Z",
"structure_string": "Tb4 Mn2 Ni2 O12\n1.0\n5.605733 0.000000 0.000000\n0.000000 5.293633 0.000000\n0.000000 5.245209 7.597722\nTb Mn Ni O\n4 2 2 12\ndirect\n0.570003 0.769758 0.748943 Tb\n0.929997 0.769758 0.248943 Tb\n0.070003 0.230242 0.751057 Tb\n0.429997 0.230242 0.251057 Tb\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.707502 0.259082 0.056039 O\n0.965581 0.636966 0.757430 O\n0.792498 0.259082 0.556039 O\n0.534419 0.636966 0.257430 O\n0.292498 0.740918 0.943961 O\n0.465581 0.363034 0.742570 O\n0.311046 0.150981 0.551845 O\n0.207502 0.740918 0.443961 O\n0.188954 0.150981 0.051845 O\n0.034419 0.363034 0.242570 O\n0.688954 0.849019 0.448155 O\n0.811046 0.849019 0.948155 O\n",
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"formula_full": "Tb4 Mn2 Ni2 O12",
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"updated_at": "2021-11-28T01:38:14.040000Z",
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}
]
}