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{
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"results": [
{
"id": "mp-16915",
"created_at": "2022-09-04T14:41:11.278435Z",
"structure_string": "Ba4 Ti4 O4 F16\n1.0\n5.308560 0.000000 0.000000\n0.000000 5.605550 0.000000\n0.000000 0.000000 13.910165\nBa Ti O F\n4 4 4 16\ndirect\n0.251483 0.750000 0.593683 Ba\n0.251483 0.250000 0.906317 Ba\n0.748517 0.250000 0.406317 Ba\n0.748517 0.750000 0.093683 Ba\n0.186836 0.750000 0.323004 Ti\n0.186836 0.250000 0.176996 Ti\n0.813164 0.250000 0.676996 Ti\n0.813164 0.750000 0.823004 Ti\n0.052906 0.500000 0.250000 O\n0.947094 0.000000 0.750000 O\n0.947094 0.500000 0.750000 O\n0.052906 0.000000 0.250000 O\n0.097252 0.750000 0.912051 F\n0.097252 0.250000 0.587949 F\n0.902748 0.250000 0.087949 F\n0.902748 0.750000 0.412051 F\n0.320409 0.514951 0.418733 F\n0.320409 0.485049 0.081267 F\n0.679591 0.014951 0.581267 F\n0.679591 0.985049 0.918733 F\n0.679591 0.485049 0.581267 F\n0.679591 0.514951 0.918733 F\n0.320409 0.985049 0.418733 F\n0.320409 0.014951 0.081267 F\n0.505399 0.750000 0.264611 F\n0.505399 0.250000 0.235389 F\n0.494601 0.250000 0.735389 F\n0.494601 0.750000 0.764611 F\n",
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{
"id": "mp-752507",
"created_at": "2022-09-04T14:41:11.354414Z",
"structure_string": "Li4 Cu4 P4 O16\n1.0\n4.861368 0.000000 0.000000\n0.000000 7.659808 0.000000\n0.000000 0.000000 8.998048\nLi Cu P O\n4 4 4 16\ndirect\n0.962423 0.041427 0.630220 Li\n0.462423 0.458573 0.130220 Li\n0.962423 0.541427 0.869780 Li\n0.462423 0.958573 0.369780 Li\n0.965435 0.165282 0.042410 Cu\n0.465435 0.334718 0.542410 Cu\n0.965435 0.665282 0.457590 Cu\n0.465435 0.834718 0.957590 Cu\n0.558344 0.228663 0.854590 P\n0.058344 0.271337 0.354590 P\n0.558344 0.728663 0.645410 P\n0.058344 0.771337 0.145410 P\n0.665361 0.053592 0.932180 O\n0.204848 0.135501 0.460516 O\n0.248452 0.250913 0.848946 O\n0.687137 0.225501 0.696389 O\n0.187137 0.274499 0.196389 O\n0.748452 0.249087 0.348946 O\n0.704848 0.364499 0.960516 O\n0.165361 0.446408 0.432180 O\n0.665361 0.553592 0.567820 O\n0.204848 0.635501 0.039484 O\n0.248452 0.750913 0.651054 O\n0.687137 0.725501 0.803611 O\n0.187137 0.774499 0.303611 O\n0.748452 0.749087 0.151054 O\n0.704848 0.864499 0.539484 O\n0.165361 0.946408 0.067820 O\n",
"nsites": 28,
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"elements": [
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"volume": 335.06162256808517,
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"formula_full": "Li4 Cu4 P4 O16",
"formula_reduced": "LiCuPO4",
"formula_anonymous": "ABCD4",
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"updated_at": "2021-11-28T01:35:13.766000Z",
"spacegroup": 33
},
{
"id": "mp-1111648",
"created_at": "2022-09-04T14:41:14.516753Z",
"structure_string": "K2 Na1 Dy1 Cl6\n1.0\n0.000000 5.362082 5.362082\n5.362082 0.000000 5.362082\n5.362082 5.362082 0.000000\nK Na Dy Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Dy\n0.755051 0.244949 0.244949 Cl\n0.244949 0.244949 0.755051 Cl\n0.244949 0.755051 0.755051 Cl\n0.244949 0.755051 0.244949 Cl\n0.755051 0.244949 0.755051 Cl\n0.755051 0.755051 0.244949 Cl\n",
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"density": 2.565632711630749,
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"volume": 308.34034158597365,
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"formula_full": "K2 Na1 Dy1 Cl6",
"formula_reduced": "K2NaDyCl6",
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"updated_at": "2021-11-28T01:35:26.401000Z",
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},
{
"id": "mp-1026896",
"created_at": "2022-09-04T14:41:16.186744Z",
"structure_string": "Hf1 Mg14 Cu1\n1.0\n6.325723 0.000000 -0.000000\n-3.162861 5.478236 0.000000\n-0.000000 0.000000 10.028586\nHf Mg Cu\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Hf\n0.163867 0.831933 0.125000 Mg\n0.175999 0.837999 0.625000 Mg\n0.668067 0.336133 0.125000 Mg\n0.662001 0.324001 0.625000 Mg\n0.668067 0.831933 0.125000 Mg\n0.662001 0.837999 0.625000 Mg\n0.326598 0.173402 0.367978 Mg\n0.326598 0.173402 0.882022 Mg\n0.326598 0.653196 0.367978 Mg\n0.326598 0.653196 0.882022 Mg\n0.846804 0.173402 0.367978 Mg\n0.846804 0.173402 0.882022 Mg\n0.833333 0.666667 0.379383 Mg\n0.833333 0.666667 0.870617 Mg\n0.166667 0.333333 0.125000 Cu\n",
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"elements": [
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],
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"volume": 347.5286482721199,
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"formula_full": "Hf1 Mg14 Cu1",
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"updated_at": "2021-11-28T01:35:17.768000Z",
"spacegroup": 187
},
{
"id": "mp-1095030",
"created_at": "2022-09-04T14:41:11.687946Z",
"structure_string": "B1 C7\n1.0\n3.620153 0.000000 0.000000\n0.000000 3.620153 0.000000\n0.000000 0.000000 3.620153\nB C\n1 7\ndirect\n0.000000 0.000000 0.000000 B\n0.000000 0.500000 0.500000 C\n0.500000 0.500000 0.000000 C\n0.500000 0.000000 0.500000 C\n0.745221 0.745221 0.254779 C\n0.745221 0.254779 0.745221 C\n0.254779 0.745221 0.745221 C\n0.254779 0.254779 0.254779 C\n",
"nsites": 8,
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"elements": [
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"density": 3.3210086109880343,
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"volume": 47.44394317382533,
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"formula_full": "B1 C7",
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"updated_at": "2021-11-28T01:35:23.532000Z",
"spacegroup": 215
},
{
"id": "mp-1203081",
"created_at": "2022-09-04T14:41:14.528390Z",
"structure_string": "Cs8 Te16 O36\n1.0\n-5.481408 5.481408 10.453579\n5.481408 -5.481408 10.453579\n5.481408 5.481408 -10.453579\nCs Te O\n8 16 36\ndirect\n0.375000 0.403371 0.528371 Cs\n0.875000 0.846629 0.471629 Cs\n0.153371 0.625000 0.028371 Cs\n0.596629 0.125000 0.971629 Cs\n0.505174 0.005174 0.500000 Cs\n0.244826 0.244826 0.000000 Cs\n0.994826 0.494826 0.500000 Cs\n0.755174 0.755174 0.000000 Cs\n0.183359 0.935335 0.996994 Te\n0.566641 0.063635 0.251976 Te\n0.938341 0.186365 0.003006 Te\n0.811659 0.314665 0.748024 Te\n0.813635 0.816641 0.751976 Te\n0.936365 0.188341 0.503006 Te\n0.064665 0.061659 0.248024 Te\n0.685335 0.433359 0.496994 Te\n0.463241 0.707229 0.027432 Te\n0.286759 0.814191 0.743988 Te\n0.679798 0.435809 0.972568 Te\n0.070202 0.542771 0.256012 Te\n0.564191 0.536759 0.243988 Te\n0.185809 0.929798 0.472568 Te\n0.292771 0.320202 0.756012 Te\n0.457229 0.713241 0.527432 Te\n0.524609 0.719745 0.211135 O\n0.225391 0.936527 0.695136 O\n0.508610 0.313473 0.788865 O\n0.241390 0.530255 0.304864 O\n0.686527 0.475391 0.195136 O\n0.063473 0.758610 0.288865 O\n0.280255 0.491390 0.804864 O\n0.469745 0.774609 0.711135 O\n0.045593 0.806502 0.896080 O\n0.704407 0.100488 0.260909 O\n0.910422 0.149512 0.103920 O\n0.839578 0.443498 0.739091 O\n0.850488 0.954407 0.760909 O\n0.899512 0.160422 0.603920 O\n0.193498 0.089578 0.239091 O\n0.556502 0.295593 0.396080 O\n0.340390 0.879002 0.113294 O\n0.409610 0.022903 0.038612 O\n0.765708 0.227097 0.886706 O\n0.984292 0.370998 0.961388 O\n0.772903 0.659610 0.538612 O\n0.977097 0.015708 0.386706 O\n0.120998 0.234292 0.461388 O\n0.629002 0.590390 0.613294 O\n0.151607 0.812248 0.768925 O\n0.598393 0.867318 0.160641 O\n0.043323 0.382682 0.231075 O\n0.706677 0.437752 0.839359 O\n0.617318 0.848393 0.660641 O\n0.132682 0.293323 0.731075 O\n0.187752 0.956677 0.339359 O\n0.562248 0.401607 0.268925 O\n0.603246 0.603246 0.000000 O\n0.146754 0.646754 0.500000 O\n0.396754 0.396754 0.000000 O\n0.353246 0.853246 0.500000 O\n",
"nsites": 60,
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"elements": [
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"density": 4.8650203327355,
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"formula_full": "Cs8 Te16 O36",
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{
"id": "mp-1075617",
"created_at": "2022-09-04T14:41:04.190902Z",
"structure_string": "Mg10 Si18\n1.0\n12.526047 0.695177 3.263813\n-0.376528 6.861182 3.320448\n-0.190283 0.130602 5.839437\nMg Si\n10 18\ndirect\n0.711726 0.067943 0.979727 Mg\n0.422402 0.021802 0.182415 Mg\n0.568441 0.378174 0.620314 Mg\n0.378582 0.549290 0.352265 Mg\n0.560027 0.358936 0.125469 Mg\n0.452087 0.744342 0.741819 Mg\n0.071775 0.882229 0.238456 Mg\n0.855268 0.822201 0.629735 Mg\n0.029900 0.444899 0.059322 Mg\n0.878437 0.756424 0.166282 Mg\n0.225975 0.600432 0.070907 Si\n0.968187 0.479861 0.586460 Si\n0.428291 0.131064 0.582810 Si\n0.662892 0.760410 0.467664 Si\n0.230534 0.728054 0.595527 Si\n0.773322 0.220945 0.409376 Si\n0.211143 0.209131 0.109907 Si\n0.741986 0.553057 0.091639 Si\n0.203206 0.106127 0.578751 Si\n0.616988 0.001626 0.643590 Si\n0.903189 0.151267 0.084755 Si\n0.050151 0.889228 0.731515 Si\n0.279379 0.935616 0.979485 Si\n0.752648 0.465617 0.739916 Si\n0.924702 0.161288 0.636312 Si\n0.163431 0.435898 0.570426 Si\n0.574782 0.728606 0.145347 Si\n0.360300 0.415561 0.879649 Si\n",
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{
"id": "mp-1015567",
"created_at": "2022-09-04T14:41:11.245438Z",
"structure_string": "Cr4 N8\n1.0\n4.608549 0.000000 0.000000\n0.000000 4.588368 0.000000\n0.000000 0.813126 8.243782\nCr N\n4 8\ndirect\n0.016224 0.167386 0.319178 Cr\n0.016224 0.832614 0.680822 Cr\n0.419687 0.407589 0.811478 Cr\n0.419687 0.592411 0.188522 Cr\n0.242783 0.083217 0.784754 N\n0.242783 0.916783 0.215246 N\n0.312886 0.500000 0.000000 N\n0.267753 0.395771 0.370237 N\n0.267753 0.604229 0.629763 N\n0.877795 0.000000 0.500000 N\n0.755053 0.579336 0.778237 N\n0.755053 0.420664 0.221763 N\n",
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"formula_full": "Cr4 N8",
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{
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"created_at": "2022-09-04T14:41:04.211951Z",
"structure_string": "Ca1 Cu2 Ge2\n1.0\n-2.074000 2.074000 5.140775\n2.074000 -2.074000 5.140775\n2.074000 2.074000 -5.140775\nCa Cu Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.250000 0.750000 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.378353 0.378353 0.000000 Ge\n0.621647 0.621647 0.000000 Ge\n",
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{
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"structure_string": "Co2 Bi2 O8\n1.0\n-2.847885 3.404951 4.284142\n2.847885 -3.404951 4.284142\n2.847885 3.404951 -4.284142\nCo Bi O\n2 2 8\ndirect\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Bi\n0.000000 0.000000 0.000000 Bi\n0.275707 0.775448 0.999741 O\n0.313182 0.751838 0.561344 O\n0.309507 0.248162 0.061344 O\n0.724293 0.724034 0.499741 O\n0.275707 0.275966 0.500259 O\n0.690493 0.751838 0.938656 O\n0.686818 0.248162 0.438656 O\n0.724293 0.224552 0.000259 O\n",
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"updated_at": "2021-11-28T01:35:11.586000Z",
"spacegroup": 74
},
{
"id": "mp-1105419",
"created_at": "2022-09-04T14:41:04.228276Z",
"structure_string": "Cs4 Hg6 S8\n1.0\n6.461498 0.000000 0.000000\n3.230749 5.967102 7.337405\n3.230749 -5.967102 7.337405\nCs Hg S\n4 6 8\ndirect\n0.742174 0.621691 0.378309 Cs\n0.257826 0.378309 0.621691 Cs\n0.757826 0.121691 0.878309 Cs\n0.242174 0.878309 0.121691 Cs\n0.750000 0.750000 0.750000 Hg\n0.250000 0.250000 0.250000 Hg\n0.250000 0.906784 0.593216 Hg\n0.250000 0.593216 0.906784 Hg\n0.750000 0.093216 0.406784 Hg\n0.750000 0.406784 0.093216 Hg\n0.079057 0.776109 0.512592 S\n0.632243 0.512592 0.776109 S\n0.420943 0.987408 0.723891 S\n0.867757 0.723891 0.987408 S\n0.920943 0.223891 0.487408 S\n0.367757 0.487408 0.223891 S\n0.579057 0.012592 0.276109 S\n0.132243 0.276109 0.012592 S\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Cs",
"Hg",
"S"
],
"chemical_system": "Cs-Hg-S",
"density": 5.845206937583474,
"density_atomic": 0.031812906001922284,
"volume": 565.8081031299799,
"volume_molar": 18.9298668899852,
"formula_full": "Cs4 Hg6 S8",
"formula_reduced": "Cs2Hg3S4",
"formula_anonymous": "A2B3C4",
"energy": -52.60475494,
"energy_per_atom": -2.9224863855555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.580754940000006,
"band_gap": 1.7324999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0030817,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.843000Z",
"spacegroup": 72
},
{
"id": "mp-1028098",
"created_at": "2022-09-04T14:41:04.205911Z",
"structure_string": "Y1 Mg14 Ni1\n1.0\n6.387007 -0.000000 0.000000\n-3.193503 5.531309 0.000000\n-0.000000 0.000000 10.217016\nY Mg Ni\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Y\n0.179041 0.839520 0.125000 Mg\n0.159892 0.829945 0.625000 Mg\n0.660480 0.320959 0.125000 Mg\n0.670055 0.340108 0.625000 Mg\n0.660480 0.839520 0.125000 Mg\n0.670055 0.829945 0.625000 Mg\n0.326319 0.173681 0.394685 Mg\n0.326319 0.173681 0.855315 Mg\n0.326319 0.652639 0.394685 Mg\n0.326319 0.652639 0.855315 Mg\n0.847361 0.173681 0.394685 Mg\n0.847361 0.173681 0.855315 Mg\n0.833333 0.666667 0.365694 Mg\n0.833333 0.666667 0.884306 Mg\n0.166667 0.333333 0.625000 Ni\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Y",
"Mg",
"Ni"
],
"chemical_system": "Mg-Ni-Y",
"density": 2.244414971845964,
"density_atomic": 0.04432723034371604,
"volume": 360.9519447963482,
"volume_molar": 13.58564636974599,
"formula_full": "Y1 Mg14 Ni1",
"formula_reduced": "YMg14Ni",
"formula_anonymous": "ABC14",
"energy": -34.15752308,
"energy_per_atom": -2.1348451925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.15752308,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.167000Z",
"spacegroup": 187
}
]
}