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{
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"results": [
{
"id": "mp-570703",
"created_at": "2022-09-04T14:42:24.604231Z",
"structure_string": "Ca4 Al8 Cl32\n1.0\n-5.835307 5.835307 9.957796\n5.835307 -5.835307 9.957796\n5.835307 5.835307 -9.957796\nCa Al Cl\n4 8 32\ndirect\n0.000000 0.000000 0.000000 Ca\n0.750000 0.250000 0.500000 Ca\n0.250000 0.750000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.599327 0.875000 0.224327 Al\n0.125000 0.849327 0.224327 Al\n0.125000 0.349327 0.724327 Al\n0.650673 0.375000 0.775673 Al\n0.625000 0.900673 0.775673 Al\n0.099327 0.875000 0.724327 Al\n0.150673 0.375000 0.275673 Al\n0.625000 0.400673 0.275673 Al\n0.567614 0.206135 0.198949 Cl\n0.118665 0.817614 0.861479 Cl\n0.742814 0.881335 0.698949 Cl\n0.254440 0.225118 0.218942 Cl\n0.754440 0.535498 0.029323 Cl\n0.785498 0.504440 0.529323 Cl\n0.182386 0.043865 0.301051 Cl\n0.956135 0.257186 0.138521 Cl\n0.507186 0.706135 0.638521 Cl\n0.274882 0.245560 0.781058 Cl\n0.006175 0.035498 0.781058 Cl\n0.995560 0.714502 0.470677 Cl\n0.964502 0.745560 0.970677 Cl\n0.131335 0.492814 0.198949 Cl\n0.242814 0.543865 0.861479 Cl\n0.618665 0.757186 0.301051 Cl\n0.743825 0.214502 0.718942 Cl\n0.293865 0.932386 0.801051 Cl\n0.456135 0.317614 0.698949 Cl\n0.007186 0.368665 0.801051 Cl\n0.285498 0.756175 0.281058 Cl\n0.464502 0.493825 0.218942 Cl\n0.631335 0.432386 0.638521 Cl\n0.682386 0.381335 0.138521 Cl\n0.243825 0.524882 0.529323 Cl\n0.495560 0.024882 0.281058 Cl\n0.067614 0.868665 0.361479 Cl\n0.475118 0.004440 0.718942 Cl\n0.506175 0.725118 0.970677 Cl\n0.975118 0.256175 0.470677 Cl\n0.793865 0.992814 0.361479 Cl\n0.774882 0.993825 0.029323 Cl\n",
"nsites": 44,
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"elements": [
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"Al",
"Cl"
],
"chemical_system": "Al-Ca-Cl",
"density": 1.8495466120991821,
"density_atomic": 0.0324415832656202,
"volume": 1356.2839902030544,
"volume_molar": 18.56302977167558,
"formula_full": "Ca4 Al8 Cl32",
"formula_reduced": "Ca(AlCl4)2",
"formula_anonymous": "AB2C8",
"energy": -195.09482306,
"energy_per_atom": -4.4339732513636365,
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"is_stable": null,
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"updated_at": "2021-11-28T01:35:45.121000Z",
"spacegroup": 142
},
{
"id": "mp-1026674",
"created_at": "2022-09-04T14:42:43.333084Z",
"structure_string": "Na1 Sr1 Mg14\n1.0\n6.666898 0.000000 -0.000000\n-3.333449 5.773703 0.000000\n-0.000000 0.000000 10.516620\nNa Sr Mg\n1 1 14\ndirect\n0.166667 0.333333 0.125000 Na\n0.166667 0.333333 0.625000 Sr\n0.168992 0.834496 0.125000 Mg\n0.173521 0.836760 0.625000 Mg\n0.665504 0.331008 0.125000 Mg\n0.663240 0.326479 0.625000 Mg\n0.665504 0.834496 0.125000 Mg\n0.663240 0.836760 0.625000 Mg\n0.338414 0.161586 0.369632 Mg\n0.338414 0.161586 0.880368 Mg\n0.338414 0.676829 0.369632 Mg\n0.338414 0.676829 0.880368 Mg\n0.823171 0.161586 0.369632 Mg\n0.823171 0.161586 0.880368 Mg\n0.833333 0.666667 0.377649 Mg\n0.833333 0.666667 0.872351 Mg\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Na",
"Sr",
"Mg"
],
"chemical_system": "Mg-Na-Sr",
"density": 1.8495045935082763,
"density_atomic": 0.03952442406545216,
"volume": 404.81298281548936,
"volume_molar": 15.236504774939615,
"formula_full": "Na1 Sr1 Mg14",
"formula_reduced": "NaSrMg14",
"formula_anonymous": "ABC14",
"energy": -24.43436934,
"energy_per_atom": -1.52714808375,
"energy_above_hull": null,
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"energy_uncorrected": -24.43436934,
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"is_magnetic": false,
"total_magnetization": 6.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.428000Z",
"spacegroup": 187
},
{
"id": "mp-1104198",
"created_at": "2022-09-04T14:48:15.718462Z",
"structure_string": "Cu2 N4 Cl8\n1.0\n3.815768 -7.210054 0.000000\n3.815768 7.210054 0.000000\n0.000000 0.000000 7.615912\nCu N Cl\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.355778 0.644222 0.000000 N\n0.855778 0.144222 0.500000 N\n0.644222 0.355778 0.000000 N\n0.144222 0.855778 0.500000 N\n0.148790 0.851210 0.000000 Cl\n0.648790 0.351210 0.500000 Cl\n0.851210 0.148790 0.000000 Cl\n0.351210 0.648790 0.500000 Cl\n0.800759 0.800759 0.199588 Cl\n0.199241 0.199241 0.800412 Cl\n0.699241 0.699241 0.699588 Cl\n0.300759 0.300759 0.300412 Cl\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Cu",
"N",
"Cl"
],
"chemical_system": "Cl-Cu-N",
"density": 1.8494999878753513,
"density_atomic": 0.03340839745794423,
"volume": 419.0563171317551,
"volume_molar": 18.02582948667592,
"formula_full": "Cu2 N4 Cl8",
"formula_reduced": "Cu(NCl2)2",
"formula_anonymous": "AB2C4",
"energy": -41.70226566,
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"energy_uncorrected": -36.79026566,
"band_gap": 0.0051999999999998,
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"is_magnetic": true,
"total_magnetization": 10.0176217,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:59.751000Z",
"spacegroup": 64
},
{
"id": "mp-1026641",
"created_at": "2022-09-04T14:44:03.725018Z",
"structure_string": "Li1 Mg14 Ti1\n1.0\n6.352611 -0.007111 0.000000\n-3.182464 5.512189 0.000000\n0.000000 0.000000 10.136412\nLi Mg Ti\n1 14 1\ndirect\n0.170307 0.835153 0.125000 Li\n0.167013 0.333506 0.625000 Mg\n0.167780 0.833890 0.625000 Mg\n0.663439 0.327733 0.125000 Mg\n0.666547 0.332811 0.625000 Mg\n0.663439 0.835705 0.125000 Mg\n0.666547 0.833735 0.625000 Mg\n0.328849 0.167963 0.369675 Mg\n0.328849 0.167963 0.880325 Mg\n0.328849 0.660887 0.369675 Mg\n0.328849 0.660887 0.880325 Mg\n0.840811 0.170406 0.371529 Mg\n0.840811 0.170406 0.878471 Mg\n0.835506 0.667753 0.371752 Mg\n0.835506 0.667753 0.878248 Mg\n0.166898 0.333449 0.125000 Ti\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Mg",
"Ti"
],
"chemical_system": "Li-Mg-Ti",
"density": 1.8494904451651473,
"density_atomic": 0.04510660395732932,
"volume": 354.7152433629439,
"volume_molar": 13.350907032808149,
"formula_full": "Li1 Mg14 Ti1",
"formula_reduced": "LiMg14Ti",
"formula_anonymous": "ABC14",
"energy": -31.36589899,
"energy_per_atom": -1.960368686875,
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"total_magnetization": 1.1891295,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.923000Z",
"spacegroup": 38
},
{
"id": "mp-735547",
"created_at": "2022-09-04T14:41:46.283543Z",
"structure_string": "Mn8 P8 H56 O56\n1.0\n10.007006 0.000000 0.000000\n0.000000 10.878152 0.000000\n0.000000 0.000000 13.524627\nMn P H O\n8 8 56 56\ndirect\n0.625993 0.775958 0.808934 Mn\n0.374007 0.724042 0.308934 Mn\n0.874007 0.275958 0.191066 Mn\n0.125993 0.224042 0.691066 Mn\n0.374007 0.224042 0.191066 Mn\n0.625993 0.275958 0.691066 Mn\n0.125993 0.724042 0.808934 Mn\n0.874007 0.775958 0.308934 Mn\n0.634650 0.895080 0.418160 P\n0.365350 0.604920 0.918160 P\n0.865350 0.395080 0.581840 P\n0.134650 0.104920 0.081840 P\n0.365350 0.104920 0.581840 P\n0.634650 0.395080 0.081840 P\n0.134650 0.604920 0.418160 P\n0.865350 0.895080 0.918160 P\n0.306069 0.627317 0.731389 H\n0.693931 0.872683 0.231389 H\n0.193931 0.127317 0.268611 H\n0.806069 0.372683 0.768611 H\n0.693931 0.372683 0.268611 H\n0.306069 0.127317 0.768611 H\n0.806069 0.872683 0.731389 H\n0.193931 0.627317 0.231389 H\n0.467225 0.804130 0.125746 H\n0.532775 0.695870 0.625746 H\n0.032775 0.304130 0.874254 H\n0.967225 0.195870 0.374254 H\n0.532775 0.195870 0.874254 H\n0.467225 0.304130 0.374254 H\n0.967225 0.695870 0.125746 H\n0.032775 0.804130 0.625746 H\n0.672447 0.521525 0.805117 H\n0.327553 0.978475 0.305117 H\n0.827553 0.021525 0.194883 H\n0.172447 0.478475 0.694883 H\n0.327553 0.478475 0.194883 H\n0.672447 0.021525 0.694883 H\n0.172447 0.978475 0.805117 H\n0.827553 0.521525 0.305117 H\n0.747336 0.569614 0.570612 H\n0.252664 0.930386 0.070612 H\n0.752664 0.069614 0.429388 H\n0.247336 0.430386 0.929388 H\n0.252664 0.430386 0.429388 H\n0.747336 0.069614 0.929388 H\n0.247336 0.930386 0.570612 H\n0.752664 0.569614 0.070612 H\n0.305722 0.900844 0.824279 H\n0.694278 0.599156 0.324279 H\n0.194278 0.400844 0.175721 H\n0.805722 0.099156 0.675721 H\n0.694278 0.099156 0.175721 H\n0.305722 0.400844 0.675721 H\n0.805722 0.599156 0.824279 H\n0.194278 0.900844 0.324279 H\n0.518817 0.142736 0.839948 H\n0.481183 0.357264 0.339948 H\n0.981183 0.642737 0.160052 H\n0.018817 0.857263 0.660052 H\n0.481183 0.857263 0.160052 H\n0.518817 0.642737 0.660052 H\n0.018817 0.357264 0.839948 H\n0.981183 0.142736 0.339948 H\n0.552419 0.107770 0.494828 H\n0.447581 0.392230 0.994828 H\n0.947581 0.607770 0.505172 H\n0.052419 0.892230 0.005172 H\n0.447581 0.892230 0.505172 H\n0.552419 0.607770 0.005172 H\n0.052419 0.392230 0.494828 H\n0.947581 0.107770 0.994828 H\n0.749793 0.802997 0.418789 O\n0.250207 0.697003 0.918789 O\n0.750207 0.302997 0.581211 O\n0.249793 0.197003 0.081211 O\n0.250207 0.197003 0.581211 O\n0.749793 0.302997 0.081211 O\n0.249793 0.697003 0.418789 O\n0.750207 0.802997 0.918789 O\n0.535029 0.848765 0.500597 O\n0.464971 0.651235 0.000597 O\n0.964971 0.348765 0.499403 O\n0.035029 0.151235 0.999403 O\n0.464971 0.151235 0.499403 O\n0.535029 0.348765 0.999403 O\n0.035029 0.651235 0.500597 O\n0.964971 0.848765 0.000597 O\n0.717450 0.845593 0.705693 O\n0.282550 0.654407 0.205693 O\n0.782550 0.345593 0.294307 O\n0.217450 0.154407 0.794307 O\n0.282550 0.154407 0.294307 O\n0.717450 0.345593 0.794307 O\n0.217450 0.654407 0.705693 O\n0.782550 0.845593 0.205693 O\n0.688004 0.023182 0.469009 O\n0.311996 0.476818 0.969009 O\n0.811996 0.523182 0.530991 O\n0.188004 0.976818 0.030991 O\n0.311996 0.976818 0.530991 O\n0.688004 0.523182 0.030991 O\n0.188004 0.476818 0.469009 O\n0.811996 0.023182 0.969009 O\n0.432004 0.579799 0.820204 O\n0.567996 0.920201 0.320204 O\n0.067996 0.079799 0.179796 O\n0.932004 0.420201 0.679796 O\n0.567996 0.420201 0.179796 O\n0.432004 0.079799 0.679796 O\n0.932004 0.920201 0.820204 O\n0.067996 0.579799 0.320204 O\n0.715067 0.603346 0.797152 O\n0.284933 0.896654 0.297152 O\n0.784933 0.103346 0.202848 O\n0.215067 0.396654 0.702848 O\n0.284933 0.396654 0.202848 O\n0.715067 0.103346 0.702848 O\n0.215067 0.896654 0.797152 O\n0.784933 0.603346 0.297152 O\n0.498894 0.862546 0.844542 O\n0.501106 0.637454 0.344542 O\n0.001106 0.362546 0.155458 O\n0.998894 0.137454 0.655458 O\n0.501106 0.137454 0.155458 O\n0.498894 0.362546 0.655458 O\n0.998894 0.637454 0.844542 O\n0.001106 0.862546 0.344542 O\n",
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],
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"volume": 1472.260225868475,
"volume_molar": 6.926686184007304,
"formula_full": "Mn8 P8 H56 O56",
"formula_reduced": "MnP(HO)7",
"formula_anonymous": "ABC7D7",
"energy": -749.11131473,
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"updated_at": "2021-11-28T01:35:22.227000Z",
"spacegroup": 61
},
{
"id": "mp-1103074",
"created_at": "2022-09-04T14:46:05.651264Z",
"structure_string": "Na4 S6 N2\n1.0\n3.484432 4.636778 0.000000\n-3.484432 4.636778 0.000000\n0.000000 2.266941 8.679800\nNa S N\n4 6 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.193592 0.193592 0.284474 Na\n0.806408 0.806408 0.715526 Na\n0.173026 0.173026 0.614678 S\n0.826974 0.826974 0.385322 S\n0.826681 0.302680 0.729504 S\n0.302680 0.826681 0.729504 S\n0.173319 0.697320 0.270496 S\n0.697320 0.173319 0.270496 S\n0.288654 0.288654 0.979914 N\n0.711346 0.711346 0.020086 N\n",
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"S",
"N"
],
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"volume": 280.4710308170105,
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"formula_full": "Na4 S6 N2",
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"energy": -47.1889473,
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"updated_at": "2021-11-28T01:37:24.061000Z",
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{
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"formula_full": "H32 Ru4 C20 N4 Cl12 O12",
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},
{
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"created_at": "2022-09-04T14:42:28.859217Z",
"structure_string": "Rb1 Mg15\n1.0\n3.314284 -5.740508 0.000000\n3.314284 5.740508 0.000000\n0.000000 0.000000 10.620304\nRb Mg\n1 15\ndirect\n0.000000 0.000000 0.500000 Rb\n0.000000 0.000000 0.000000 Mg\n0.007576 0.503788 0.500000 Mg\n0.997470 0.498735 0.000000 Mg\n0.496212 0.503788 0.500000 Mg\n0.501265 0.498735 0.000000 Mg\n0.496212 0.992424 0.500000 Mg\n0.501265 0.002530 0.000000 Mg\n0.172247 0.344493 0.235075 Mg\n0.172247 0.344493 0.764925 Mg\n0.172247 0.827753 0.235075 Mg\n0.172247 0.827753 0.764925 Mg\n0.655507 0.827753 0.235075 Mg\n0.655507 0.827753 0.764925 Mg\n0.666667 0.333333 0.253290 Mg\n0.666667 0.333333 0.746710 Mg\n",
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},
{
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"structure_string": "Na2 Mg12 Si2\n1.0\n5.019197 0.000000 0.000000\n0.000000 6.338554 0.000000\n0.000000 0.000000 11.115409\nNa Mg Si\n2 12 2\ndirect\n0.500000 0.500000 0.166921 Na\n0.500000 0.000000 0.666921 Na\n0.500000 0.251526 0.416517 Mg\n0.500000 0.748474 0.416517 Mg\n0.000000 0.755357 0.084482 Mg\n0.000000 0.244643 0.084482 Mg\n0.000000 0.000000 0.331568 Mg\n0.000000 0.500000 0.334935 Mg\n0.500000 0.751526 0.916517 Mg\n0.500000 0.248474 0.916517 Mg\n0.000000 0.255357 0.584482 Mg\n0.000000 0.744643 0.584482 Mg\n0.000000 0.500000 0.831568 Mg\n0.000000 0.000000 0.834935 Mg\n0.500000 0.000000 0.164575 Si\n0.500000 0.500000 0.664575 Si\n",
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I\n0.199756 0.800244 0.300244 I\n0.699756 0.699756 0.699756 I\n0.300244 0.199756 0.800244 I\n0.800244 0.300244 0.199756 I\n0.655257 0.344743 0.844743 N\n0.155257 0.155257 0.155257 N\n0.844743 0.655257 0.344743 N\n0.344743 0.844743 0.655257 N\n0.341547 0.658453 0.158453 N\n0.841547 0.841547 0.841547 N\n0.158453 0.341547 0.658453 N\n0.658453 0.158453 0.341547 N\n",
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},
{
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"structure_string": "K1 O3\n1.0\n-2.074211 2.942416 3.203817\n2.074211 -2.942416 3.203817\n2.074211 2.942416 -3.203817\nK O\n1 3\ndirect\n0.489499 0.489499 0.000000 K\n0.888676 0.083680 0.804996 O\n0.967541 0.967541 0.000000 O\n0.278684 0.083680 0.195004 O\n",
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{
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"structure_string": "Mg6 B1 C1\n1.0\n4.001038 -4.935754 0.000000\n4.001038 4.935754 0.000000\n0.000000 0.000000 3.834650\nMg B C\n6 1 1\ndirect\n0.407224 0.083804 0.500000 Mg\n0.916196 0.592776 0.500000 Mg\n0.129949 0.337465 0.000000 Mg\n0.662535 0.870051 0.000000 Mg\n0.648661 0.351339 0.000000 Mg\n0.165808 0.834192 0.000000 Mg\n0.805194 0.194806 0.500000 B\n0.264436 0.735564 0.500000 C\n",
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}
]
}