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{
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{
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{
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{
"id": "mp-756982",
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"structure_string": "Li8 Cr8 P8 O32\n1.0\n5.774383 0.000000 0.000000\n0.000000 7.781853 0.000000\n0.000000 0.000000 14.145792\nLi Cr P O\n8 8 8 32\ndirect\n0.421993 0.173613 0.526967 Li\n0.921993 0.173613 0.973033 Li\n0.421993 0.326387 0.026967 Li\n0.921993 0.326387 0.473033 Li\n0.078007 0.673613 0.526967 Li\n0.578007 0.673613 0.973033 Li\n0.078007 0.826387 0.026967 Li\n0.578007 0.826387 0.473033 Li\n0.129188 0.140473 0.188486 Cr\n0.629188 0.140473 0.311514 Cr\n0.629188 0.359527 0.811514 Cr\n0.129188 0.359527 0.688486 Cr\n0.370812 0.640473 0.188486 Cr\n0.870812 0.640473 0.311514 Cr\n0.370812 0.859527 0.688486 Cr\n0.870812 0.859527 0.811514 Cr\n0.891981 0.031966 0.627240 P\n0.391981 0.031966 0.872760 P\n0.891981 0.468034 0.127240 P\n0.391981 0.468034 0.372760 P\n0.608019 0.531966 0.627240 P\n0.108019 0.531966 0.872760 P\n0.608019 0.968034 0.127240 P\n0.108019 0.968034 0.372760 P\n0.824391 0.991589 0.066475 O\n0.324391 0.991589 0.433525 O\n0.320782 0.076580 0.768780 O\n0.820782 0.076580 0.731220 O\n0.463642 0.138242 0.133869 O\n0.963642 0.138242 0.366131 O\n0.050751 0.178971 0.588900 O\n0.550751 0.178971 0.911100 O\n0.050751 0.321029 0.088900 O\n0.550751 0.321029 0.411100 O\n0.463642 0.361758 0.633869 O\n0.963642 0.361758 0.866131 O\n0.820782 0.423420 0.231220 O\n0.320782 0.423420 0.268780 O\n0.824391 0.508411 0.566475 O\n0.324391 0.508411 0.933525 O\n0.175609 0.491589 0.433525 O\n0.675609 0.491589 0.066475 O\n0.679218 0.576580 0.731220 O\n0.179218 0.576580 0.768780 O\n0.036358 0.638242 0.133869 O\n0.536358 0.638242 0.366131 O\n0.449249 0.678971 0.588900 O\n0.949249 0.678971 0.911100 O\n0.449249 0.821029 0.088900 O\n0.949249 0.821029 0.411100 O\n0.036358 0.861758 0.633869 O\n0.536358 0.861758 0.866131 O\n0.679218 0.923420 0.231220 O\n0.179218 0.923420 0.268780 O\n0.675609 0.008411 0.566475 O\n0.175609 0.008411 0.933525 O\n",
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"formula_full": "Li8 Cr8 P8 O32",
"formula_reduced": "LiCrPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 61
},
{
"id": "mp-756501",
"created_at": "2022-09-04T14:46:53.549920Z",
"structure_string": "Co2 Te2 O8\n1.0\n-3.028675 3.064490 4.494287\n3.028675 -3.064490 4.494287\n3.028675 3.064490 -4.494287\nCo Te O\n2 2 8\ndirect\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.000000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.188143 0.212502 0.975641 O\n0.750999 0.779466 0.528467 O\n0.736861 0.212502 0.524359 O\n0.750999 0.222532 0.971533 O\n0.249001 0.777468 0.028467 O\n0.263139 0.787498 0.475641 O\n0.249001 0.220534 0.471533 O\n0.811857 0.787498 0.024359 O\n",
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"density": 4.986645950420057,
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"volume": 166.85209923468187,
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"formula_full": "Co2 Te2 O8",
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{
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"structure_string": "Pr1 O1\n1.0\n0.000000 2.551148 2.551148\n2.551148 0.000000 2.551148\n2.551148 2.551148 0.000000\nPr O\n1 1\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 O\n",
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{
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"created_at": "2022-09-04T14:46:53.552677Z",
"structure_string": "Cu4 Se4 O12\n1.0\n5.476776 0.000000 0.000000\n0.000000 6.151551 0.000000\n0.000000 0.000000 7.306758\nCu Se O\n4 4 12\ndirect\n0.500000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.008673 0.045625 0.250000 Se\n0.508673 0.454375 0.750000 Se\n0.491327 0.545625 0.250000 Se\n0.991327 0.954375 0.750000 Se\n0.915213 0.205934 0.432441 O\n0.415213 0.294066 0.567559 O\n0.584787 0.705934 0.067559 O\n0.084787 0.794066 0.932441 O\n0.084787 0.794066 0.567559 O\n0.584787 0.705934 0.432441 O\n0.415213 0.294066 0.932441 O\n0.915213 0.205934 0.067559 O\n0.334697 0.071344 0.250000 O\n0.834697 0.428656 0.750000 O\n0.165303 0.571344 0.250000 O\n0.665303 0.928656 0.750000 O\n",
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{
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"structure_string": "Pt2 Cl4\n1.0\n3.451260 0.000000 0.000000\n0.000000 4.384365 0.000000\n0.000000 0.000000 11.386837\nPt Cl\n2 4\ndirect\n0.500000 0.000000 0.000000 Pt\n0.000000 0.500000 0.500000 Pt\n0.000000 0.850653 0.876086 Cl\n0.500000 0.350653 0.623914 Cl\n0.000000 0.149347 0.123914 Cl\n0.500000 0.649347 0.376086 Cl\n",
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{
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"structure_string": "Li12 Co4 P4 C4 O28\n1.0\n4.994380 0.000009 0.251094\n-0.000002 6.431148 0.000088\n0.996526 0.000226 16.940881\nLi Co P C O\n12 4 4 4 28\ndirect\n0.794097 0.250002 0.052224 Li\n0.794098 0.250003 0.552228 Li\n0.205899 0.749997 0.447784 Li\n0.205891 0.749999 0.947772 Li\n0.731923 0.984418 0.362950 Li\n0.731891 0.984422 0.862941 Li\n0.268033 0.015581 0.137055 Li\n0.268236 0.015606 0.637060 Li\n0.268096 0.484412 0.137056 Li\n0.267896 0.484435 0.637051 Li\n0.731931 0.515581 0.362952 Li\n0.731984 0.515574 0.862940 Li\n0.787562 0.749919 0.666124 Co\n0.212437 0.249996 0.333890 Co\n0.787557 0.750013 0.166118 Co\n0.212440 0.250043 0.833878 Co\n0.733002 0.250003 0.205628 P\n0.733014 0.249986 0.705633 P\n0.266984 0.749998 0.294365 P\n0.267028 0.750019 0.794367 P\n0.677800 0.749994 0.020463 C\n0.677771 0.750025 0.520455 C\n0.322177 0.250000 0.479546 C\n0.322185 0.249993 0.979541 C\n0.503766 0.249997 0.417678 O\n0.503832 0.249920 0.917662 O\n0.496163 0.749952 0.082320 O\n0.496142 0.750255 0.582324 O\n0.927100 0.750042 0.034006 O\n0.927102 0.749787 0.534024 O\n0.072860 0.249990 0.466005 O\n0.072851 0.250073 0.965987 O\n0.163868 0.750010 0.212221 O\n0.163910 0.749951 0.712217 O\n0.836144 0.249999 0.287782 O\n0.836133 0.250008 0.787774 O\n0.418453 0.249995 0.216501 O\n0.418432 0.250033 0.716497 O\n0.581602 0.750008 0.283495 O\n0.581576 0.749970 0.783500 O\n0.606318 0.749988 0.449281 O\n0.606293 0.749995 0.949276 O\n0.393713 0.249998 0.050714 O\n0.393712 0.250024 0.550722 O\n0.161481 0.562329 0.347212 O\n0.161477 0.562361 0.847199 O\n0.161488 0.937670 0.347211 O\n0.161515 0.937673 0.847200 O\n0.838513 0.437669 0.152792 O\n0.838625 0.437633 0.652793 O\n0.838544 0.062348 0.152795 O\n0.838456 0.062302 0.652790 O\n",
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{
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"id": "mp-760229",
"created_at": "2022-09-04T14:46:53.563576Z",
"structure_string": "Li12 Mn6 F36\n1.0\n8.467843 0.000000 0.000000\n4.058427 7.441460 0.000000\n0.736925 0.554298 10.085997\nLi Mn F\n12 6 36\ndirect\n0.474303 0.854872 0.456010 Li\n0.376070 0.687006 0.963661 Li\n0.333620 0.622627 0.530408 Li\n0.992228 0.715137 0.769106 Li\n0.984395 0.294010 0.229491 Li\n0.813214 0.194787 0.745983 Li\n0.639834 0.328900 0.036080 Li\n0.111401 0.543058 0.049949 Li\n0.546778 0.128456 0.552545 Li\n0.047522 0.354433 0.565084 Li\n0.725597 0.992350 0.273681 Li\n0.356902 0.048604 0.060770 Li\n0.664972 0.667239 0.707144 Mn\n0.004076 0.994680 0.496962 Mn\n0.663754 0.665660 0.206472 Mn\n0.997372 0.000813 0.000187 Mn\n0.336324 0.332746 0.797084 Mn\n0.331903 0.334961 0.295768 Mn\n0.927107 0.933750 0.661114 F\n0.925994 0.925408 0.155987 F\n0.584923 0.888593 0.609872 F\n0.760690 0.739889 0.829471 F\n0.586055 0.884905 0.113329 F\n0.729344 0.764766 0.333591 F\n0.233138 0.915369 0.553509 F\n0.886189 0.584496 0.617096 F\n0.451378 0.751277 0.801816 F\n0.230417 0.914510 0.055822 F\n0.889446 0.575048 0.122777 F\n0.447146 0.749031 0.298629 F\n0.565612 0.608241 0.572362 F\n0.080344 0.768248 0.938492 F\n0.741187 0.443519 0.791961 F\n0.582772 0.576220 0.076945 F\n0.089183 0.768576 0.443905 F\n0.751120 0.449171 0.299661 F\n0.246067 0.553556 0.699439 F\n0.922636 0.219324 0.567861 F\n0.407994 0.426775 0.929951 F\n0.251056 0.547474 0.199340 F\n0.921350 0.222226 0.068585 F\n0.417703 0.403961 0.427863 F\n0.557820 0.250296 0.705069 F\n0.115754 0.424252 0.884222 F\n0.768875 0.097759 0.937042 F\n0.551051 0.242963 0.198817 F\n0.116916 0.405281 0.387041 F\n0.773878 0.066213 0.437809 F\n0.267921 0.245869 0.663783 F\n0.413801 0.121551 0.892876 F\n0.235543 0.261560 0.165051 F\n0.426369 0.108546 0.386974 F\n0.059269 0.075644 0.841798 F\n0.066269 0.078900 0.341248 F\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 2.865837859707831,
"density_atomic": 0.08496576583396515,
"volume": 635.5500885559422,
"volume_molar": 7.087726098730276,
"formula_full": "Li12 Mn6 F36",
"formula_reduced": "Li2MnF6",
"formula_anonymous": "AB2C6",
"energy": -300.13503544,
"energy_per_atom": -5.558056211851852,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -273.49503544,
"band_gap": 2.084,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0005095,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.820000Z",
"spacegroup": 1
},
{
"id": "mp-1028141",
"created_at": "2022-09-04T14:46:53.584750Z",
"structure_string": "Mg14 Mn1 Cu1\n1.0\n6.259440 -0.000000 0.000000\n-3.129720 5.420834 0.000000\n0.000000 0.000000 9.941149\nMg Mn Cu\n14 1 1\ndirect\n0.168395 0.834197 0.125000 Mg\n0.165530 0.832764 0.625000 Mg\n0.665803 0.331605 0.125000 Mg\n0.667236 0.334470 0.625000 Mg\n0.665803 0.834197 0.125000 Mg\n0.667236 0.832764 0.625000 Mg\n0.327916 0.172084 0.376782 Mg\n0.327916 0.172084 0.873218 Mg\n0.327916 0.655832 0.376782 Mg\n0.327916 0.655832 0.873218 Mg\n0.844168 0.172084 0.376782 Mg\n0.844168 0.172084 0.873218 Mg\n0.833333 0.666667 0.374575 Mg\n0.833333 0.666667 0.875425 Mg\n0.166667 0.333333 0.125000 Mn\n0.166667 0.333333 0.625000 Cu\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"Cu"
],
"chemical_system": "Cu-Mg-Mn",
"density": 2.258347825771129,
"density_atomic": 0.047433132920830706,
"volume": 337.3169557807861,
"volume_molar": 12.696063677791184,
"formula_full": "Mg14 Mn1 Cu1",
"formula_reduced": "Mg14MnCu",
"formula_anonymous": "ABC14",
"energy": -34.59029372,
"energy_per_atom": -2.1618933575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.59029372,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9540484,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.919000Z",
"spacegroup": 187
}
]
}