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{
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"results": [
{
"id": "mp-1408906",
"created_at": "2022-09-04T14:39:12.194092Z",
"structure_string": "Mg1 Mn4 O8\n1.0\n-5.279668 0.000000 0.000000\n1.807911 5.531635 0.000000\n-0.045743 -2.897729 -5.226537\nMg Mn O\n1 4 8\ndirect\n0.500000 0.000000 0.000000 Mg\n0.958058 0.741460 0.742809 Mn\n0.002198 0.747801 0.253744 Mn\n0.041942 0.258540 0.257191 Mn\n0.997802 0.252199 0.746256 Mn\n0.781048 0.365816 0.865121 O\n0.795579 0.908557 0.335022 O\n0.819244 0.373725 0.392899 O\n0.784266 0.877834 0.903018 O\n0.180756 0.626275 0.607101 O\n0.215734 0.122166 0.096982 O\n0.218952 0.634184 0.134879 O\n0.204421 0.091443 0.664978 O\n",
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{
"id": "mp-562004",
"created_at": "2022-09-04T14:39:12.198071Z",
"structure_string": "Ca4 Co8 Te12 Cl8 O32\n1.0\n9.291518 0.000000 0.000000\n0.000000 6.594132 0.000000\n0.000000 5.410614 18.390848\nCa Co Te Cl O\n4 8 12 8 32\ndirect\n0.113673 0.509713 0.730959 Ca\n0.386327 0.509713 0.230959 Ca\n0.886327 0.490287 0.269041 Ca\n0.613673 0.490287 0.769041 Ca\n0.243769 0.063888 0.323179 Co\n0.756231 0.936112 0.676821 Co\n0.457610 0.191688 0.680000 Co\n0.957610 0.808312 0.820000 Co\n0.256231 0.063888 0.823179 Co\n0.542390 0.808312 0.320000 Co\n0.042390 0.191688 0.180000 Co\n0.743769 0.936112 0.176821 Co\n0.296307 0.542499 0.891386 Te\n0.080897 0.777016 0.111704 Te\n0.392050 0.091636 0.138917 Te\n0.107950 0.091636 0.638917 Te\n0.419103 0.777016 0.611704 Te\n0.607950 0.908364 0.861083 Te\n0.580897 0.222984 0.388296 Te\n0.892050 0.908364 0.361083 Te\n0.919103 0.222984 0.888296 Te\n0.796307 0.457501 0.608614 Te\n0.703693 0.457501 0.108614 Te\n0.203693 0.542499 0.391386 Te\n0.675476 0.095890 0.046068 Cl\n0.824524 0.095890 0.546068 Cl\n0.324524 0.904110 0.953932 Cl\n0.109432 0.256545 0.049464 Cl\n0.175476 0.904110 0.453932 Cl\n0.609432 0.743455 0.450536 Cl\n0.390568 0.256545 0.549464 Cl\n0.890568 0.743455 0.950536 Cl\n0.012584 0.625404 0.354007 O\n0.268188 0.173318 0.206373 O\n0.806734 0.235543 0.175108 O\n0.231812 0.173318 0.706373 O\n0.021900 0.101232 0.824340 O\n0.228888 0.804156 0.649252 O\n0.979806 0.903824 0.704607 O\n0.512584 0.374596 0.145993 O\n0.736825 0.635087 0.169515 O\n0.057104 0.503066 0.177093 O\n0.728888 0.195844 0.850748 O\n0.020194 0.096176 0.295393 O\n0.768188 0.826682 0.293627 O\n0.193266 0.764457 0.824892 O\n0.271112 0.804156 0.149252 O\n0.693266 0.235543 0.675108 O\n0.978100 0.898768 0.175660 O\n0.236825 0.364913 0.330485 O\n0.521900 0.898768 0.675660 O\n0.442896 0.503066 0.677093 O\n0.306734 0.764457 0.324892 O\n0.557104 0.496934 0.322907 O\n0.731812 0.826682 0.793627 O\n0.263175 0.364913 0.830485 O\n0.479806 0.096176 0.795393 O\n0.771112 0.195844 0.350748 O\n0.987416 0.374596 0.645993 O\n0.942896 0.496934 0.822907 O\n0.478100 0.101232 0.324340 O\n0.520194 0.903824 0.204607 O\n0.487416 0.625404 0.854007 O\n0.763175 0.635087 0.669515 O\n",
"nsites": 64,
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"elements": [
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],
"chemical_system": "Ca-Cl-Co-O-Te",
"density": 4.360002084802474,
"density_atomic": 0.056798113329163846,
"volume": 1126.7979911427487,
"volume_molar": 10.60271267304198,
"formula_full": "Ca4 Co8 Te12 Cl8 O32",
"formula_reduced": "CaCo2Te3(ClO4)2",
"formula_anonymous": "AB2C2D3E8",
"energy": -387.64146808,
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"band_gap": 2.1672,
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"updated_at": "2021-11-28T01:34:37.363000Z",
"spacegroup": 14
},
{
"id": "mp-555322",
"created_at": "2022-09-04T14:39:12.199849Z",
"structure_string": "Eu8 Si4 Cl8 O12\n1.0\n-5.614256 5.614256 4.823034\n5.614256 -5.614256 4.823034\n5.614256 5.614256 -4.823034\nEu Si Cl O\n8 4 8 12\ndirect\n0.691788 0.023305 0.169088 Eu\n0.145783 0.477300 0.169088 Eu\n0.854217 0.522700 0.830912 Eu\n0.522700 0.691788 0.668483 Eu\n0.023305 0.854217 0.331517 Eu\n0.308212 0.976695 0.830912 Eu\n0.477300 0.308212 0.331517 Eu\n0.976695 0.145783 0.668483 Eu\n0.317127 0.596990 0.914117 Si\n0.682873 0.403010 0.085883 Si\n0.596990 0.682873 0.279863 Si\n0.403010 0.317127 0.720137 Si\n0.797568 0.797568 0.000000 Cl\n0.095791 0.251959 0.347749 Cl\n0.251959 0.904209 0.156168 Cl\n0.904209 0.748041 0.652251 Cl\n0.750000 0.250000 0.500000 Cl\n0.748041 0.095791 0.843832 Cl\n0.250000 0.750000 0.500000 Cl\n0.202432 0.202432 0.000000 Cl\n0.550763 0.334738 0.885502 O\n0.483284 0.598991 0.375277 O\n0.449237 0.665262 0.114498 O\n0.108007 0.483284 0.884293 O\n0.598991 0.223714 0.115707 O\n0.891993 0.516716 0.115707 O\n0.223714 0.108007 0.624723 O\n0.334738 0.449237 0.783975 O\n0.401009 0.776286 0.884293 O\n0.776286 0.891993 0.375277 O\n0.516716 0.401009 0.624723 O\n0.665262 0.550763 0.216025 O\n",
"nsites": 32,
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"elements": [
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"Si",
"Cl",
"O"
],
"chemical_system": "Cl-Eu-O-Si",
"density": 4.925401445416529,
"density_atomic": 0.05262416767238219,
"volume": 608.0856271061555,
"volume_molar": 11.443678876769187,
"formula_full": "Eu8 Si4 Cl8 O12",
"formula_reduced": "Eu2SiCl2O3",
"formula_anonymous": "AB2C2D3",
"energy": -279.19444294,
"energy_per_atom": -8.724826341875,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.153000Z",
"spacegroup": 87
},
{
"id": "mp-1029288",
"created_at": "2022-09-04T14:39:12.535400Z",
"structure_string": "Mg4 Mn2 N6\n1.0\n2.906817 -4.986377 0.000000\n2.906817 4.986377 0.000000\n0.000000 0.000000 4.965843\nMg Mn N\n4 2 6\ndirect\n0.664200 0.990769 0.529317 Mg\n0.990769 0.664200 0.529317 Mg\n0.335800 0.009231 0.029317 Mg\n0.009231 0.335800 0.029317 Mg\n0.331979 0.331979 0.519719 Mn\n0.668021 0.668021 0.019719 Mn\n0.670033 0.966060 0.098185 N\n0.966060 0.670033 0.098185 N\n0.329967 0.033940 0.598185 N\n0.033940 0.329967 0.598185 N\n0.375521 0.375521 0.153278 N\n0.624479 0.624479 0.653278 N\n",
"nsites": 12,
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"elements": [
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"Mn",
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],
"chemical_system": "Mg-Mn-N",
"density": 3.3583013058316307,
"density_atomic": 0.08335956957560567,
"volume": 143.95467804228775,
"volume_molar": 7.224294451926151,
"formula_full": "Mg4 Mn2 N6",
"formula_reduced": "Mg2MnN3",
"formula_anonymous": "AB2C3",
"energy": -83.52499411,
"energy_per_atom": -6.960416175833333,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:31.648000Z",
"spacegroup": 36
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{
"id": "mp-1220146",
"created_at": "2022-09-04T14:39:12.194123Z",
"structure_string": "Ni16 Bi16 S2 I4\n1.0\n4.182837 0.000000 0.000000\n0.000000 9.971456 0.000000\n0.000000 0.000000 21.711272\nNi Bi S I\n16 16 2 4\ndirect\n0.750255 0.312058 0.970192 Ni\n0.750255 0.687942 0.029808 Ni\n0.249745 0.812058 0.529808 Ni\n0.249745 0.187942 0.470192 Ni\n0.249791 0.588621 0.085594 Ni\n0.249791 0.411379 0.914406 Ni\n0.750209 0.088621 0.414406 Ni\n0.750209 0.911379 0.585594 Ni\n0.249104 0.324372 0.041589 Ni\n0.249104 0.675628 0.958411 Ni\n0.750896 0.824372 0.458411 Ni\n0.750896 0.175628 0.541589 Ni\n0.750103 0.438862 0.088685 Ni\n0.750103 0.561138 0.911315 Ni\n0.249897 0.938862 0.411315 Ni\n0.249897 0.061138 0.588685 Ni\n0.249685 0.379422 0.165919 Bi\n0.249685 0.620578 0.834081 Bi\n0.750315 0.879422 0.334081 Bi\n0.750315 0.120578 0.665919 Bi\n0.750313 0.166861 0.079083 Bi\n0.750313 0.833139 0.920917 Bi\n0.249687 0.666861 0.420917 Bi\n0.249687 0.333139 0.579083 Bi\n0.249705 0.144423 0.947099 Bi\n0.249705 0.855577 0.052901 Bi\n0.750295 0.644423 0.552901 Bi\n0.750295 0.355577 0.447099 Bi\n0.750300 0.672430 0.156317 Bi\n0.750300 0.327570 0.843683 Bi\n0.249700 0.172430 0.343683 Bi\n0.249700 0.827570 0.656317 Bi\n0.495439 0.500000 0.000000 S\n0.504561 0.000000 0.500000 S\n0.249828 0.005023 0.796073 I\n0.249828 0.994977 0.203927 I\n0.750172 0.505023 0.703927 I\n0.750172 0.494977 0.296073 I\n",
"nsites": 38,
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"elements": [
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],
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"density": 8.901872756827862,
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"volume": 905.5549032519172,
"volume_molar": 14.350997613924283,
"formula_full": "Ni16 Bi16 S2 I4",
"formula_reduced": "Ni8Bi8SI2",
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"energy": -178.23806589000003,
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"spacegroup": 18
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{
"id": "mp-16566",
"created_at": "2022-09-04T14:39:12.199684Z",
"structure_string": "Cu2 Sn1 Hg1 Se4\n1.0\n-2.964795 2.964795 5.808206\n2.964795 -2.964795 5.808206\n2.964795 2.964795 -5.808206\nCu Sn Hg Se\n2 1 1 4\ndirect\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.000000 Hg\n0.399884 0.399884 0.514520 Se\n0.885364 0.885364 0.485480 Se\n0.600116 0.114636 0.000000 Se\n0.114636 0.600116 0.000000 Se\n",
"nsites": 8,
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],
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"volume": 204.21674116326383,
"volume_molar": 15.372774510420761,
"formula_full": "Cu2 Sn1 Hg1 Se4",
"formula_reduced": "Cu2SnHgSe4",
"formula_anonymous": "ABC2D4",
"energy": -30.55862807,
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"updated_at": "2021-11-28T01:34:36.655000Z",
"spacegroup": 121
},
{
"id": "mp-1028361",
"created_at": "2022-09-04T14:39:12.201242Z",
"structure_string": "Mg14 V1 Ni1\n1.0\n6.227252 0.000000 -0.000000\n-3.113626 5.392958 0.000000\n-0.000000 0.000000 9.900944\nMg V Ni\n14 1 1\ndirect\n0.164406 0.832202 0.125000 Mg\n0.170705 0.835352 0.625000 Mg\n0.667798 0.335594 0.125000 Mg\n0.664648 0.329295 0.625000 Mg\n0.667798 0.832202 0.125000 Mg\n0.664648 0.835352 0.625000 Mg\n0.324975 0.175025 0.368249 Mg\n0.324975 0.175025 0.881751 Mg\n0.324975 0.649950 0.368249 Mg\n0.324975 0.649950 0.881751 Mg\n0.850050 0.175025 0.368249 Mg\n0.850050 0.175025 0.881751 Mg\n0.833333 0.666667 0.378798 Mg\n0.833333 0.666667 0.871202 Mg\n0.166667 0.333333 0.625000 V\n0.166667 0.333333 0.125000 Ni\n",
"nsites": 16,
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"elements": [
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"V",
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],
"chemical_system": "Mg-Ni-V",
"density": 2.2468275356238077,
"density_atomic": 0.04811936633771771,
"volume": 332.5064567082343,
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"formula_full": "Mg14 V1 Ni1",
"formula_reduced": "Mg14VNi",
"formula_anonymous": "ABC14",
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"updated_at": "2021-11-28T01:34:43.598000Z",
"spacegroup": 187
},
{
"id": "mp-1222967",
"created_at": "2022-09-04T14:39:12.202221Z",
"structure_string": "La1 Ni4 Bi3 O12\n1.0\n-5.458554 0.002318 0.025284\n-0.125212 5.706814 -0.200622\n0.074246 0.025459 -7.895990\nLa Ni Bi O\n1 4 3 12\ndirect\n0.017533 0.942604 0.244880 La\n0.000574 0.499063 0.502605 Ni\n0.004426 0.498921 0.998967 Ni\n0.501417 0.000842 0.998618 Ni\n0.497421 0.002824 0.502547 Ni\n0.991888 0.059917 0.775291 Bi\n0.517438 0.564207 0.727119 Bi\n0.489720 0.439697 0.281671 Bi\n0.859279 0.535116 0.251555 O\n0.147470 0.466443 0.746865 O\n0.211006 0.227255 0.420007 O\n0.786231 0.777408 0.578707 O\n0.393367 0.924575 0.756772 O\n0.592204 0.075911 0.243646 O\n0.670138 0.317067 0.543818 O\n0.316759 0.695749 0.448365 O\n0.824150 0.819766 0.958728 O\n0.169120 0.166093 0.023121 O\n0.319232 0.659749 0.085265 O\n0.690626 0.326797 0.911454 O\n",
"nsites": 20,
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"elements": [
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"density": 8.052730070740171,
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"volume": 245.92660832734606,
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"formula_full": "La1 Ni4 Bi3 O12",
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"energy": -131.58513544,
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"updated_at": "2021-11-28T01:34:38.275000Z",
"spacegroup": 1
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{
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},
{
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"structure_string": "Ca2 Al4 Si8 W9 O24\n1.0\n-0.096689 0.000000 7.896377\n-7.106626 6.865128 2.772415\n-7.106626 -6.865128 2.772415\nCa Al Si W O\n2 4 8 9 24\ndirect\n0.714307 0.750684 0.750684 Ca\n0.285693 0.249316 0.249316 Ca\n0.238474 0.173059 0.570119 Al\n0.761526 0.826941 0.429881 Al\n0.761526 0.429881 0.826941 Al\n0.238474 0.570119 0.173059 Al\n0.160172 0.688217 0.463368 Si\n0.839828 0.311783 0.536632 Si\n0.839828 0.536632 0.311783 Si\n0.160172 0.463368 0.688217 Si\n0.346839 0.845388 0.614130 Si\n0.653161 0.154612 0.385870 Si\n0.653161 0.385870 0.154612 Si\n0.346839 0.614130 0.845388 Si\n0.295605 0.046646 0.046646 W\n0.704395 0.953354 0.953354 W\n0.000000 0.000000 0.000000 W\n0.500000 0.163826 0.836174 W\n0.500000 0.836174 0.163826 W\n0.082225 0.989189 0.285184 W\n0.917775 0.010811 0.714816 W\n0.917775 0.714816 0.010811 W\n0.082225 0.285184 0.989189 W\n0.436029 0.162857 0.433326 O\n0.563971 0.837143 0.566674 O\n0.563971 0.566674 0.837143 O\n0.436029 0.433326 0.162857 O\n0.203950 0.536973 0.536973 O\n0.796050 0.463027 0.463027 O\n0.228231 0.298717 0.677474 O\n0.771769 0.701283 0.322526 O\n0.771769 0.322526 0.701283 O\n0.228231 0.677474 0.298717 O\n0.060969 0.239841 0.484786 O\n0.939031 0.760159 0.515214 O\n0.939031 0.515214 0.760159 O\n0.060969 0.484786 0.239841 O\n0.225046 0.004892 0.632544 O\n0.774954 0.995108 0.367456 O\n0.774954 0.367456 0.995108 O\n0.225046 0.632544 0.004892 O\n0.279284 0.777299 0.507066 O\n0.720716 0.222701 0.492934 O\n0.720716 0.492934 0.222701 O\n0.279284 0.507066 0.777299 O\n0.318318 0.760196 0.760196 O\n0.681682 0.239804 0.239804 O\n",
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{
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{
"id": "mp-1027836",
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"structure_string": "K1 Mg14 Cu1\n1.0\n6.460532 -0.000000 0.000000\n-3.230266 5.594985 -0.000000\n-0.000000 0.000000 10.456040\nK Mg Cu\n1 14 1\ndirect\n0.166667 0.333333 0.625000 K\n0.158388 0.829194 0.125000 Mg\n0.173941 0.836970 0.625000 Mg\n0.670806 0.341612 0.125000 Mg\n0.663030 0.326059 0.625000 Mg\n0.670806 0.829194 0.125000 Mg\n0.663030 0.836970 0.625000 Mg\n0.332021 0.167979 0.351492 Mg\n0.332021 0.167979 0.898508 Mg\n0.332021 0.664044 0.351492 Mg\n0.332021 0.664044 0.898508 Mg\n0.835956 0.167979 0.351492 Mg\n0.835956 0.167979 0.898508 Mg\n0.833333 0.666667 0.380718 Mg\n0.833333 0.666667 0.869282 Mg\n0.166667 0.333333 0.125000 Cu\n",
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],
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]
}