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{
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"results": [
{
"id": "mp-1197248",
"created_at": "2022-09-04T14:39:06.431545Z",
"structure_string": "Na2 B48 S12 Br48 O24\n1.0\n6.632011 -11.486980 0.000000\n6.632011 11.486980 0.000000\n0.000000 0.000000 19.713806\nNa B S Br O\n2 48 12 48 24\ndirect\n0.666667 0.333333 0.250000 Na\n0.333333 0.666667 0.750000 Na\n0.333296 0.745320 0.319087 B\n0.412023 0.666704 0.319087 B\n0.254680 0.587977 0.319087 B\n0.587977 0.254680 0.819087 B\n0.666704 0.412023 0.819087 B\n0.745320 0.333296 0.819087 B\n0.666704 0.254680 0.680913 B\n0.587977 0.333296 0.680913 B\n0.745320 0.412023 0.680913 B\n0.412023 0.745320 0.180913 B\n0.333296 0.587977 0.180913 B\n0.254680 0.666704 0.180913 B\n0.460697 0.794304 0.266255 B\n0.333607 0.539303 0.266255 B\n0.205696 0.666393 0.266255 B\n0.666393 0.205696 0.766255 B\n0.539303 0.333607 0.766255 B\n0.794304 0.460697 0.766255 B\n0.539303 0.205696 0.733745 B\n0.666393 0.460697 0.733745 B\n0.794304 0.333607 0.733745 B\n0.333607 0.794304 0.233745 B\n0.460697 0.666393 0.233745 B\n0.205696 0.539303 0.233745 B\n0.999012 0.920288 0.569190 B\n0.921276 0.000988 0.569190 B\n0.079712 0.078724 0.569190 B\n0.078724 0.079712 0.069190 B\n0.000988 0.921276 0.069190 B\n0.920288 0.999012 0.069190 B\n0.000988 0.079712 0.430810 B\n0.078724 0.999012 0.430810 B\n0.920288 0.921276 0.430810 B\n0.921276 0.920288 0.930810 B\n0.999012 0.078724 0.930810 B\n0.079712 0.000988 0.930810 B\n0.124271 0.994388 0.517192 B\n0.870117 0.875729 0.517192 B\n0.005612 0.129883 0.517192 B\n0.129883 0.005612 0.017192 B\n0.875729 0.870117 0.017192 B\n0.994388 0.124271 0.017192 B\n0.875729 0.005612 0.482808 B\n0.129883 0.124271 0.482808 B\n0.994388 0.870117 0.482808 B\n0.870117 0.994388 0.982808 B\n0.124271 0.129883 0.982808 B\n0.005612 0.875729 0.982808 B\n0.485154 0.147998 0.391828 S\n0.662844 0.514846 0.391828 S\n0.852002 0.337156 0.391828 S\n0.337156 0.852002 0.891828 S\n0.514846 0.662844 0.891828 S\n0.147998 0.485154 0.891828 S\n0.514846 0.852002 0.608172 S\n0.337156 0.485154 0.608172 S\n0.147998 0.662844 0.608172 S\n0.662844 0.147998 0.108172 S\n0.485154 0.337156 0.108172 S\n0.852002 0.514846 0.108172 S\n0.333640 0.832417 0.398706 Br\n0.498777 0.666360 0.398706 Br\n0.167583 0.501223 0.398706 Br\n0.501223 0.167583 0.898706 Br\n0.666360 0.498777 0.898706 Br\n0.832417 0.333640 0.898706 Br\n0.666360 0.167583 0.601294 Br\n0.501223 0.333640 0.601294 Br\n0.832417 0.498777 0.601294 Br\n0.498777 0.832417 0.101294 Br\n0.333640 0.501223 0.101294 Br\n0.167583 0.666360 0.101294 Br\n0.603837 0.939210 0.284424 Br\n0.335373 0.396163 0.284424 Br\n0.060790 0.664627 0.284424 Br\n0.664627 0.060790 0.784424 Br\n0.396163 0.335373 0.784424 Br\n0.939210 0.603837 0.784424 Br\n0.396163 0.060790 0.715576 Br\n0.664627 0.603837 0.715576 Br\n0.939210 0.335373 0.715576 Br\n0.335373 0.939210 0.215576 Br\n0.603837 0.664627 0.215576 Br\n0.060790 0.396163 0.215576 Br\n0.997259 0.833234 0.648802 Br\n0.835975 0.002741 0.648802 Br\n0.166766 0.164025 0.648802 Br\n0.164025 0.166766 0.148802 Br\n0.002741 0.835975 0.148802 Br\n0.833234 0.997259 0.148802 Br\n0.002741 0.166766 0.351198 Br\n0.164025 0.997259 0.351198 Br\n0.833234 0.835975 0.351198 Br\n0.835975 0.833234 0.851198 Br\n0.997259 0.164025 0.851198 Br\n0.166766 0.002741 0.851198 Br\n0.264519 0.987771 0.536883 Br\n0.723253 0.735481 0.536883 Br\n0.012229 0.276747 0.536883 Br\n0.276747 0.012229 0.036883 Br\n0.735481 0.723253 0.036883 Br\n0.987771 0.264519 0.036883 Br\n0.735481 0.012229 0.463117 Br\n0.276747 0.264519 0.463117 Br\n0.987771 0.723253 0.463117 Br\n0.723253 0.987771 0.963117 Br\n0.264519 0.276747 0.963117 Br\n0.012229 0.735481 0.963117 Br\n0.509277 0.199489 0.324459 O\n0.690212 0.490723 0.324459 O\n0.800511 0.309788 0.324459 O\n0.309788 0.800511 0.824459 O\n0.490723 0.690212 0.824459 O\n0.199489 0.509277 0.824459 O\n0.490723 0.800511 0.675541 O\n0.309788 0.509277 0.675541 O\n0.199489 0.690212 0.675541 O\n0.690212 0.199489 0.175541 O\n0.509277 0.309788 0.175541 O\n0.800511 0.490723 0.175541 O\n0.583169 0.157531 0.429906 O\n0.574362 0.416831 0.429906 O\n0.842469 0.425638 0.429906 O\n0.425638 0.842469 0.929906 O\n0.416831 0.574362 0.929906 O\n0.157531 0.583169 0.929906 O\n0.416831 0.842469 0.570094 O\n0.425638 0.583169 0.570094 O\n0.157531 0.574362 0.570094 O\n0.574362 0.157531 0.070094 O\n0.583169 0.425638 0.070094 O\n0.842469 0.416831 0.070094 O\n",
"nsites": 134,
"nelements": 5,
"elements": [
"Na",
"B",
"S",
"Br",
"O"
],
"chemical_system": "B-Br-Na-O-S",
"density": 2.857653221022417,
"density_atomic": 0.044612156956388406,
"volume": 3003.6655732874483,
"volume_molar": 13.49887826739038,
"formula_full": "Na2 B48 S12 Br48 O24",
"formula_reduced": "NaB24S6(Br2O)12",
"formula_anonymous": "AB6C12D24E24",
"energy": -670.08326551,
"energy_per_atom": -5.000621384402986,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -653.59526551,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.2677628,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.819000Z",
"spacegroup": 163
},
{
"id": "mp-19819",
"created_at": "2022-09-04T14:39:17.767495Z",
"structure_string": "Gd1 In1\n1.0\n3.885305 0.000000 0.000000\n0.000000 3.885305 0.000000\n0.000000 0.000000 3.606423\nGd In\n1 1\ndirect\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 In\n",
"nsites": 2,
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"elements": [
"Gd",
"In"
],
"chemical_system": "Gd-In",
"density": 8.298501244884738,
"density_atomic": 0.03673695003528627,
"volume": 54.441100801209046,
"volume_molar": 16.392598607711484,
"formula_full": "Gd1 In1",
"formula_reduced": "GdIn",
"formula_anonymous": "AB",
"energy": -17.79748613,
"energy_per_atom": -8.898743065,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.79748613,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.1292879,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.012000Z",
"spacegroup": 123
},
{
"id": "mp-1217863",
"created_at": "2022-09-04T14:39:06.329432Z",
"structure_string": "Tb1 In6 Cu6\n1.0\n-2.777226 4.573663 4.603182\n2.777226 -4.573663 4.603182\n2.777226 4.573663 -4.603182\nTb In Cu\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Tb\n0.337066 0.000000 0.337066 In\n0.662934 0.000000 0.662934 In\n0.342558 0.342558 0.000000 In\n0.657442 0.657442 0.000000 In\n0.814253 0.314253 0.500000 In\n0.185747 0.685747 0.500000 In\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.767108 0.500000 0.267108 Cu\n0.232892 0.500000 0.732892 Cu\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Tb",
"In",
"Cu"
],
"chemical_system": "Cu-In-Tb",
"density": 8.726620669872718,
"density_atomic": 0.05558400435782074,
"volume": 233.88023497394684,
"volume_molar": 10.83430535380756,
"formula_full": "Tb1 In6 Cu6",
"formula_reduced": "Tb(InCu)6",
"formula_anonymous": "AB6C6",
"energy": -47.41485019,
"energy_per_atom": -3.647296168461539,
"energy_above_hull": null,
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"energy_uncorrected": -47.41485019,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0048322,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.711000Z",
"spacegroup": 71
},
{
"id": "mp-1227994",
"created_at": "2022-09-04T14:39:06.331521Z",
"structure_string": "Ba1 Al1 Si5 N7 O2\n1.0\n4.932462 0.000000 0.000000\n2.436041 6.373528 0.000000\n2.405683 1.052107 6.361660\nBa Al Si N O\n1 1 5 7 2\ndirect\n0.200343 0.011490 0.994034 Ba\n0.822320 0.531434 0.147128 Al\n0.321453 0.335209 0.333862 Si\n0.990867 0.658438 0.658476 Si\n0.503442 0.464453 0.854683 Si\n0.814124 0.144129 0.535935 Si\n0.487530 0.859338 0.476423 Si\n0.238331 0.450262 0.099053 N\n0.767718 0.559063 0.888074 N\n0.214131 0.101569 0.449248 N\n0.772245 0.894911 0.547024 N\n0.687241 0.301917 0.320424 N\n0.313781 0.686068 0.683740 N\n0.634067 0.223784 0.773936 N\n0.070717 0.500334 0.492358 O\n0.620051 0.777602 0.245603 O\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Ba",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-Ba-N-O-Si",
"density": 3.6099924340266725,
"density_atomic": 0.08000292802640344,
"volume": 199.99268020189842,
"volume_molar": 7.527400444659359,
"formula_full": "Ba1 Al1 Si5 N7 O2",
"formula_reduced": "BaAlSi5N7O2",
"formula_anonymous": "ABC2D5E7",
"energy": -129.92738246,
"energy_per_atom": -8.12046140375,
"energy_above_hull": null,
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"energy_uncorrected": -126.02638246,
"band_gap": 4.015899999999999,
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"updated_at": "2021-11-28T01:34:25.676000Z",
"spacegroup": 1
},
{
"id": "mp-753044",
"created_at": "2022-09-04T14:39:06.333698Z",
"structure_string": "Li4 Nb1 Te2 W1 O12\n1.0\n5.249592 0.000000 0.000000\n-0.030611 5.701460 0.000000\n-0.018542 -0.948076 7.834116\nLi Nb Te W O\n4 1 2 1 12\ndirect\n0.999432 0.424774 0.296002 Li\n0.500737 0.906621 0.788300 Li\n0.004446 0.430279 0.780638 Li\n0.492598 0.926683 0.292374 Li\n0.500546 0.491165 0.512240 Nb\n0.011333 0.990624 0.516041 Te\n0.499330 0.462825 0.018995 Te\n0.998459 0.989642 0.009186 W\n0.305781 0.198309 0.429270 O\n0.137694 0.042109 0.751245 O\n0.310127 0.876516 0.061211 O\n0.203369 0.705905 0.419033 O\n0.848508 0.718875 0.906570 O\n0.355213 0.537050 0.724971 O\n0.626364 0.491517 0.249424 O\n0.156506 0.328518 0.056174 O\n0.816339 0.326236 0.555285 O\n0.692596 0.181241 0.925834 O\n0.855608 0.007778 0.225870 O\n0.685013 0.820932 0.552536 O\n",
"nsites": 20,
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"elements": [
"Li",
"Nb",
"Te",
"W",
"O"
],
"chemical_system": "Li-Nb-O-Te-W",
"density": 5.323458270873144,
"density_atomic": 0.08529594100762765,
"volume": 234.47774611234416,
"volume_molar": 7.060289960880397,
"formula_full": "Li4 Nb1 Te2 W1 O12",
"formula_reduced": "Li4NbTe2WO12",
"formula_anonymous": "ABC2D4E12",
"energy": -139.39309206,
"energy_per_atom": -6.9696546029999995,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:45.233000Z",
"spacegroup": 1
},
{
"id": "mp-778881",
"created_at": "2022-09-04T14:39:06.337844Z",
"structure_string": "Li20 Mn8 P12 O48\n1.0\n8.922320 0.000000 0.000000\n0.000000 8.899195 0.000000\n0.000000 0.113618 12.579606\nLi Mn P O\n20 8 12 48\ndirect\n0.519467 0.200615 0.092330 Li\n0.095776 0.176814 0.446973 Li\n0.727639 0.120477 0.496491 Li\n0.645293 0.154857 0.733650 Li\n0.770078 0.042477 0.932456 Li\n0.270078 0.957523 0.067544 Li\n0.145293 0.845143 0.266350 Li\n0.227639 0.879523 0.503509 Li\n0.595776 0.823186 0.553027 Li\n0.019467 0.799385 0.907670 Li\n0.983253 0.704474 0.587894 Li\n0.406754 0.672180 0.944764 Li\n0.776670 0.636607 0.006144 Li\n0.682558 0.595894 0.239570 Li\n0.734746 0.547033 0.446073 Li\n0.234746 0.452967 0.553927 Li\n0.182558 0.404106 0.760430 Li\n0.276670 0.363393 0.993856 Li\n0.906754 0.327820 0.055236 Li\n0.483253 0.295526 0.412106 Li\n0.535318 0.991997 0.350666 Mn\n0.035318 0.008003 0.649334 Mn\n0.439801 0.994410 0.857383 Mn\n0.939801 0.005590 0.142617 Mn\n0.045837 0.499677 0.349128 Mn\n0.545837 0.500323 0.650872 Mn\n0.933923 0.498506 0.852401 Mn\n0.433923 0.501494 0.147599 Mn\n0.247718 0.196878 0.242479 P\n0.393122 0.146428 0.595173 P\n0.101685 0.150313 0.906972 P\n0.893122 0.853572 0.404827 P\n0.601685 0.849687 0.093028 P\n0.747718 0.803122 0.757521 P\n0.243470 0.698096 0.740629 P\n0.403345 0.650159 0.402850 P\n0.110816 0.648989 0.092862 P\n0.903345 0.349841 0.597150 P\n0.610816 0.351011 0.907138 P\n0.743470 0.301904 0.259371 P\n0.858746 0.218570 0.190597 O\n0.869848 0.177726 0.607940 O\n0.683152 0.208313 0.355340 O\n0.595997 0.181153 0.939676 O\n0.379120 0.163509 0.319629 O\n0.234182 0.092378 0.561178 O\n0.419665 0.126210 0.715134 O\n0.972524 0.124857 0.988998 O\n0.255485 0.094465 0.949422 O\n0.182564 0.045279 0.200392 O\n0.061291 0.068106 0.804576 O\n0.516957 0.058906 0.532868 O\n0.016957 0.941094 0.467132 O\n0.561291 0.931894 0.195424 O\n0.682564 0.954721 0.799608 O\n0.755485 0.905535 0.050578 O\n0.919665 0.873790 0.284866 O\n0.472524 0.875143 0.011002 O\n0.734182 0.907622 0.438822 O\n0.879120 0.836491 0.680371 O\n0.183152 0.791687 0.644660 O\n0.369848 0.822274 0.392060 O\n0.095997 0.818847 0.060324 O\n0.358746 0.781430 0.809403 O\n0.629560 0.717049 0.692539 O\n0.907851 0.683869 0.438008 O\n0.617320 0.675125 0.107887 O\n0.807690 0.711938 0.855851 O\n0.114443 0.650230 0.816747 O\n0.262838 0.589144 0.048412 O\n0.525120 0.625081 0.490779 O\n0.115137 0.635443 0.215579 O\n0.253205 0.573917 0.432111 O\n0.310475 0.548897 0.693921 O\n0.471838 0.584986 0.300122 O\n0.979686 0.561715 0.041150 O\n0.479686 0.438285 0.958850 O\n0.971838 0.415014 0.699878 O\n0.810475 0.451103 0.306079 O\n0.753205 0.426083 0.567889 O\n0.025120 0.374919 0.509221 O\n0.615137 0.364557 0.784421 O\n0.762838 0.410856 0.951588 O\n0.614443 0.349770 0.183253 O\n0.407851 0.316131 0.561992 O\n0.307690 0.288062 0.144149 O\n0.117320 0.324875 0.892113 O\n0.129560 0.282951 0.307461 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.856089559881548,
"density_atomic": 0.08810227332839105,
"volume": 998.8391522201722,
"volume_molar": 6.8353976946238,
"formula_full": "Li20 Mn8 P12 O48",
"formula_reduced": "Li5Mn2(PO4)3",
"formula_anonymous": "A2B3C5D12",
"energy": -644.8790169600001,
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"energy_uncorrected": -598.55901696,
"band_gap": 4.0627,
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"updated_at": "2021-11-28T01:34:38.835000Z",
"spacegroup": 4
},
{
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