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{
"id": "mp-6252",
"created_at": "2022-09-04T14:47:04.827452Z",
"structure_string": "Sr2 Cu1 Te1 O6\n1.0\n-2.733565 2.733565 4.371494\n2.733565 -2.733565 4.371494\n2.733565 2.733565 -4.371494\nSr Cu Te O\n2 1 1 6\ndirect\n0.750000 0.250000 0.500000 Sr\n0.250000 0.750000 0.500000 Sr\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Te\n0.309158 0.194333 0.503491 O\n0.805667 0.309158 0.114825 O\n0.194333 0.690842 0.885175 O\n0.690842 0.805667 0.496509 O\n0.722809 0.722809 0.000000 O\n0.277191 0.277191 0.000000 O\n",
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{
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"structure_string": "Mg1 Hg5\n1.0\n5.810830 -2.804494 0.000000\n5.810830 2.804494 0.000000\n4.457290 0.000000 4.665136\nMg Hg\n1 5\ndirect\n0.000000 0.000000 0.000000 Mg\n0.157750 0.842250 0.500000 Hg\n0.500000 0.157750 0.842250 Hg\n0.842250 0.500000 0.157750 Hg\n0.661910 0.661910 0.661910 Hg\n0.338090 0.338090 0.338090 Hg\n",
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{
"id": "mp-726974",
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"structure_string": "Rb8 Zn4 N16\n1.0\n6.666672 0.000000 0.000000\n0.000000 8.409330 0.000000\n0.000000 4.612400 12.445165\nRb Zn N\n8 4 16\ndirect\n0.201256 0.462850 0.349911 Rb\n0.701256 0.537150 0.150089 Rb\n0.798744 0.537150 0.650089 Rb\n0.298744 0.462850 0.849911 Rb\n0.238541 0.920205 0.408727 Rb\n0.738541 0.079795 0.091273 Rb\n0.761459 0.079795 0.591273 Rb\n0.261459 0.920205 0.908727 Rb\n0.223863 0.292420 0.136168 Zn\n0.723863 0.707580 0.363832 Zn\n0.776137 0.707580 0.863832 Zn\n0.276137 0.292420 0.636168 Zn\n0.981058 0.250987 0.220385 N\n0.481058 0.749013 0.279615 N\n0.018942 0.749013 0.779615 N\n0.518942 0.250987 0.720385 N\n0.433427 0.238092 0.244653 N\n0.933427 0.761908 0.255347 N\n0.566573 0.761908 0.755347 N\n0.066573 0.238092 0.744653 N\n0.247878 0.534843 0.054573 N\n0.747878 0.465157 0.445427 N\n0.752122 0.465157 0.945427 N\n0.252122 0.534843 0.554573 N\n0.250891 0.160443 0.045105 N\n0.750891 0.839557 0.454895 N\n0.749109 0.839557 0.954895 N\n0.249109 0.160443 0.545105 N\n",
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"elements": [
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"density_atomic": 0.040131638227375144,
"volume": 697.7038874256634,
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"formula_full": "Rb8 Zn4 N16",
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"spacegroup": 14
},
{
"id": "mp-12012",
"created_at": "2022-09-04T14:47:04.834826Z",
"structure_string": "K2 Pr2 Ge2 Se8\n1.0\n7.154587 0.000000 0.000000\n0.000000 6.977725 0.000000\n0.000000 2.781411 8.765075\nK Pr Ge Se\n2 2 2 8\ndirect\n0.495670 0.255856 0.936978 K\n0.995670 0.744144 0.063022 K\n0.501105 0.228861 0.447711 Pr\n0.001105 0.771139 0.552289 Pr\n0.968197 0.222107 0.677107 Ge\n0.468197 0.777893 0.322893 Ge\n0.242291 0.016954 0.711282 Se\n0.729481 0.970115 0.728279 Se\n0.463864 0.577516 0.157957 Se\n0.963864 0.422484 0.842043 Se\n0.902693 0.426898 0.423479 Se\n0.402693 0.573102 0.576521 Se\n0.229481 0.029885 0.271721 Se\n0.742291 0.983046 0.288718 Se\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Ge-K-Pr-Se",
"density": 4.314642069787594,
"density_atomic": 0.03199440077205171,
"volume": 437.57656534169297,
"volume_molar": 18.822483355464378,
"formula_full": "K2 Pr2 Ge2 Se8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 4
},
{
"id": "mp-10991",
"created_at": "2022-09-04T14:47:23.042249Z",
"structure_string": "Y2 Cu2 As4\n1.0\n3.907587 0.000000 0.000000\n0.000000 3.907587 0.000000\n0.000000 0.000000 9.930845\nY Cu As\n2 2 4\ndirect\n0.000000 0.500000 0.762368 Y\n0.500000 0.000000 0.237632 Y\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 As\n0.500000 0.500000 0.000000 As\n0.000000 0.500000 0.339697 As\n0.500000 0.000000 0.660303 As\n",
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"elements": [
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"density": 6.620741219206291,
"density_atomic": 0.05275777499019303,
"volume": 151.63641759886752,
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"formula_full": "Y2 Cu2 As4",
"formula_reduced": "YCuAs2",
"formula_anonymous": "ABC2",
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:04.408000Z",
"spacegroup": 129
},
{
"id": "mp-780206",
"created_at": "2022-09-04T14:47:04.817415Z",
"structure_string": "Li8 Fe8 P8 H16 O40\n1.0\n5.087471 0.000000 0.000000\n0.000000 10.305617 0.000000\n0.000000 0.000000 16.896288\nLi Fe P H O\n8 8 8 16 40\ndirect\n0.470668 0.175585 0.495932 Li\n0.529332 0.175585 0.995932 Li\n0.911725 0.395695 0.247294 Li\n0.088275 0.395695 0.747294 Li\n0.470668 0.675585 0.004068 Li\n0.529332 0.675585 0.504068 Li\n0.088275 0.895695 0.752706 Li\n0.911725 0.895695 0.252706 Li\n0.457358 0.147054 0.688950 Fe\n0.542642 0.147054 0.188950 Fe\n0.113856 0.421511 0.942201 Fe\n0.886144 0.421511 0.442201 Fe\n0.542642 0.647054 0.311050 Fe\n0.457358 0.647054 0.811050 Fe\n0.113856 0.921511 0.557799 Fe\n0.886144 0.921511 0.057799 Fe\n0.014784 0.227606 0.091829 P\n0.985216 0.227606 0.591829 P\n0.410641 0.345028 0.340983 P\n0.589359 0.345028 0.840983 P\n0.014784 0.727606 0.408171 P\n0.985216 0.727606 0.908171 P\n0.589359 0.845028 0.659017 P\n0.410641 0.845028 0.159017 P\n0.091591 0.003124 0.371611 H\n0.908409 0.003124 0.871611 H\n0.636086 0.052057 0.380610 H\n0.363914 0.052057 0.880610 H\n0.134439 0.110719 0.307962 H\n0.865561 0.110719 0.807962 H\n0.623949 0.448598 0.053419 H\n0.376051 0.448598 0.553419 H\n0.091591 0.503124 0.128389 H\n0.908409 0.503124 0.628389 H\n0.363914 0.552057 0.619390 H\n0.636086 0.552057 0.119390 H\n0.865561 0.610719 0.692038 H\n0.134439 0.610719 0.192038 H\n0.623949 0.948598 0.446581 H\n0.376051 0.948598 0.946581 H\n0.529377 0.024908 0.426194 O\n0.470623 0.024908 0.926194 O\n0.013204 0.039623 0.323443 O\n0.986796 0.039623 0.823443 O\n0.860318 0.117795 0.047966 O\n0.139682 0.117795 0.547966 O\n0.312242 0.194117 0.094438 O\n0.687758 0.194117 0.594438 O\n0.578471 0.216679 0.794269 O\n0.421529 0.216679 0.294269 O\n0.897713 0.241518 0.176640 O\n0.102287 0.241518 0.676640 O\n0.465831 0.326034 0.924969 O\n0.534169 0.326034 0.424969 O\n0.969915 0.356096 0.046293 O\n0.030085 0.356096 0.546293 O\n0.120374 0.389334 0.347094 O\n0.879626 0.389334 0.847094 O\n0.575459 0.451330 0.297311 O\n0.424541 0.451330 0.797311 O\n0.470623 0.524908 0.573806 O\n0.529377 0.524908 0.073806 O\n0.986796 0.539623 0.676557 O\n0.013204 0.539623 0.176557 O\n0.139682 0.617795 0.952034 O\n0.860318 0.617795 0.452034 O\n0.687758 0.694117 0.905562 O\n0.312242 0.694117 0.405562 O\n0.421529 0.716679 0.205731 O\n0.578471 0.716679 0.705731 O\n0.102287 0.741518 0.823360 O\n0.897713 0.741518 0.323360 O\n0.465831 0.826034 0.575031 O\n0.534169 0.826034 0.075031 O\n0.969915 0.856096 0.453707 O\n0.030085 0.856096 0.953707 O\n0.879626 0.889334 0.652906 O\n0.120374 0.889334 0.152906 O\n0.424541 0.951330 0.702689 O\n0.575459 0.951330 0.202689 O\n",
"nsites": 80,
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"H",
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],
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"density": 2.635864716012249,
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"volume": 885.8643984493157,
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"formula_full": "Li8 Fe8 P8 H16 O40",
"formula_reduced": "LiFePH2O5",
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{
"id": "mp-1209325",
"created_at": "2022-09-04T14:47:04.816679Z",
"structure_string": "Rb4 Fe4 Ag4 F24\n1.0\n7.468221 0.000000 0.000000\n0.000000 7.722487 0.000000\n0.000000 0.000000 10.647894\nRb Fe Ag F\n4 4 4 24\ndirect\n0.016660 0.250000 0.634225 Rb\n0.983340 0.750000 0.365775 Rb\n0.483340 0.750000 0.134225 Rb\n0.516660 0.250000 0.865775 Rb\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.210853 0.250000 0.252359 Ag\n0.789147 0.750000 0.747641 Ag\n0.289147 0.750000 0.752359 Ag\n0.710853 0.250000 0.247641 Ag\n0.283329 0.037533 0.403890 F\n0.716671 0.962467 0.596110 F\n0.216671 0.962467 0.903890 F\n0.716671 0.537533 0.596110 F\n0.783329 0.037533 0.096110 F\n0.283329 0.462467 0.403890 F\n0.783329 0.462467 0.096110 F\n0.216671 0.537533 0.903890 F\n0.552428 0.250000 0.508113 F\n0.447572 0.750000 0.491887 F\n0.947572 0.750000 0.008113 F\n0.052428 0.250000 0.991887 F\n0.141947 0.516213 0.155661 F\n0.858053 0.483787 0.844339 F\n0.358053 0.483787 0.655661 F\n0.858053 0.016213 0.844339 F\n0.641947 0.516213 0.344339 F\n0.141947 0.983787 0.155661 F\n0.641947 0.983787 0.344339 F\n0.358053 0.016213 0.655661 F\n0.459703 0.250000 0.168060 F\n0.540297 0.750000 0.831940 F\n0.040297 0.750000 0.668060 F\n0.959703 0.250000 0.331940 F\n",
"nsites": 36,
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],
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"density": 3.9281013613297904,
"density_atomic": 0.05862251341249112,
"volume": 614.0985417443603,
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"formula_full": "Rb4 Fe4 Ag4 F24",
"formula_reduced": "RbFeAgF6",
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"energy": -179.81881848,
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},
{
"id": "mp-774379",
"created_at": "2022-09-04T14:47:04.822560Z",
"structure_string": "Cr8 O2 F22\n1.0\n5.081426 0.000000 0.000000\n-2.521349 -4.694615 0.000000\n-2.449216 0.731419 -16.695553\nCr O F\n8 2 22\ndirect\n0.740605 0.358084 0.128978 Cr\n0.752305 0.871419 0.624529 Cr\n0.500640 0.248327 0.749839 Cr\n0.503991 0.771955 0.247353 Cr\n0.245080 0.142331 0.377204 Cr\n0.249741 0.622994 0.875234 Cr\n0.007885 0.491549 0.495612 Cr\n0.998934 0.994948 0.000895 Cr\n0.502393 0.063880 0.187605 O\n0.062047 0.342325 0.406675 O\n0.435777 0.214917 0.033637 F\n0.001849 0.188012 0.562484 F\n0.986324 0.679725 0.064165 F\n0.064777 0.030885 0.717567 F\n0.067125 0.533653 0.217447 F\n0.437132 0.405286 0.843388 F\n0.431516 0.915250 0.341870 F\n0.436584 0.718041 0.531515 F\n0.939012 0.157092 0.094202 F\n0.502754 0.562202 0.687652 F\n0.489135 0.443921 0.311669 F\n0.063847 0.842505 0.906884 F\n0.565319 0.091345 0.656563 F\n0.566703 0.593974 0.158276 F\n0.568235 0.283212 0.467903 F\n0.935784 0.467502 0.782188 F\n0.934510 0.653649 0.589264 F\n0.935723 0.968112 0.283272 F\n0.003588 0.310550 0.938232 F\n0.009009 0.814501 0.437513 F\n0.497898 0.935618 0.812381 F\n0.563777 0.782235 0.968002 F\n",
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"formula_full": "Cr8 O2 F22",
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},
{
"id": "mp-1175535",
"created_at": "2022-09-04T14:47:04.848235Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n4.837770 -0.083805 1.884902\n2.110907 9.767100 -2.235474\n-0.179347 -0.092297 5.917932\nLi Mn Co O\n9 2 5 16\ndirect\n0.502204 0.124852 0.935009 Li\n0.497796 0.375148 0.314991 Li\n0.503856 0.631768 0.696746 Li\n0.506000 0.867315 0.056163 Li\n0.499850 0.124808 0.442717 Li\n0.500150 0.375192 0.807283 Li\n0.494000 0.632685 0.193837 Li\n0.496144 0.868232 0.553254 Li\n0.000000 0.750000 0.625000 Li\n0.997381 0.997264 0.993351 Mn\n0.002619 0.502736 0.256649 Mn\n0.997350 0.249820 0.373408 Co\n0.999436 0.503032 0.751631 Co\n0.000000 0.750000 0.125000 Co\n0.000564 0.996968 0.498369 Co\n0.002650 0.250180 0.876592 Co\n0.234499 0.068988 0.739675 O\n0.230444 0.317049 0.114292 O\n0.215297 0.552384 0.461082 O\n0.231083 0.819545 0.867296 O\n0.206875 0.064482 0.218963 O\n0.223858 0.317452 0.616185 O\n0.235015 0.567665 0.993949 O\n0.227133 0.826240 0.354597 O\n0.769556 0.182951 0.135708 O\n0.765501 0.431012 0.510325 O\n0.772867 0.673760 0.895403 O\n0.764985 0.932335 0.256051 O\n0.776142 0.182548 0.633815 O\n0.793125 0.435518 0.031037 O\n0.768917 0.680455 0.382704 O\n0.784703 0.947616 0.788918 O\n",
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