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{
"id": "mp-754713",
"created_at": "2022-09-04T14:45:29.994311Z",
"structure_string": "Al8 Cr4 O20\n1.0\n-1.803289 4.725931 -0.000250\n-5.411946 -4.726724 0.000066\n-3.607370 -0.000809 9.593577\nAl Cr O\n8 4 20\ndirect\n0.430116 0.150414 0.559338 Al\n0.929958 0.650355 0.559438 Al\n0.239459 0.959840 0.940580 Al\n0.739477 0.459855 0.940459 Al\n0.760600 0.040204 0.059419 Al\n0.260471 0.540333 0.059387 Al\n0.570073 0.849723 0.440596 Al\n0.070061 0.349625 0.440542 Al\n0.651631 0.282773 0.249767 Cr\n0.348057 0.717169 0.750036 Cr\n0.151793 0.782612 0.250062 Cr\n0.848337 0.217215 0.750023 Cr\n0.480610 0.006519 0.750017 O\n0.980522 0.506461 0.750010 O\n0.519329 0.993508 0.249994 O\n0.019346 0.493399 0.249989 O\n0.513134 0.418770 0.115210 O\n0.013241 0.918621 0.115383 O\n0.378567 0.284010 0.384655 O\n0.878566 0.783934 0.384721 O\n0.621399 0.716004 0.615382 O\n0.121568 0.216068 0.615273 O\n0.486759 0.581357 0.884703 O\n0.986872 0.081315 0.884723 O\n0.753341 0.130078 0.428228 O\n0.253387 0.630042 0.428291 O\n0.931613 0.308301 0.071781 O\n0.431616 0.808258 0.071838 O\n0.068388 0.691694 0.928251 O\n0.568416 0.191716 0.928257 O\n0.246600 0.869927 0.571809 O\n0.746694 0.369900 0.571837 O\n",
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"elements": [
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"spacegroup": 63
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{
"id": "mp-1111674",
"created_at": "2022-09-04T14:45:29.995103Z",
"structure_string": "K2 Li1 Ce1 I6\n1.0\n0.000000 6.068321 6.068321\n6.068321 0.000000 6.068321\n6.068321 6.068321 0.000000\nK Li Ce I\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 Li\n0.000000 0.000000 0.000000 Ce\n0.743453 0.256547 0.256547 I\n0.256547 0.256547 0.743453 I\n0.256547 0.743453 0.743453 I\n0.256547 0.743453 0.256547 I\n0.743453 0.256547 0.743453 I\n0.743453 0.743453 0.256547 I\n",
"nsites": 10,
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"elements": [
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"Ce",
"I"
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"density": 3.6659790110618706,
"density_atomic": 0.022375068145620583,
"volume": 446.9260131374069,
"volume_molar": 26.91451360419074,
"formula_full": "K2 Li1 Ce1 I6",
"formula_reduced": "K2LiCeI6",
"formula_anonymous": "ABC2D6",
"energy": -34.91325923,
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"updated_at": "2021-11-28T01:36:58.173000Z",
"spacegroup": 225
},
{
"id": "mp-1017021",
"created_at": "2022-09-04T14:45:30.001837Z",
"structure_string": "Mg12 Cd2 W2\n1.0\n4.947618 0.000000 0.000000\n0.000000 6.173290 0.000000\n0.000000 0.000000 10.655286\nMg Cd W\n12 2 2\ndirect\n0.000000 0.251579 0.082501 Mg\n0.000000 0.748421 0.082501 Mg\n0.000000 0.500000 0.834467 Mg\n0.500000 0.235708 0.911229 Mg\n0.500000 0.764292 0.911229 Mg\n0.500000 0.500000 0.666675 Mg\n0.000000 0.751579 0.582501 Mg\n0.000000 0.248421 0.582501 Mg\n0.000000 0.000000 0.334467 Mg\n0.500000 0.735708 0.411229 Mg\n0.500000 0.264292 0.411229 Mg\n0.500000 0.000000 0.166675 Mg\n0.500000 0.500000 0.173682 Cd\n0.500000 0.000000 0.673682 Cd\n0.000000 0.500000 0.337716 W\n0.000000 0.000000 0.837716 W\n",
"nsites": 16,
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"elements": [
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],
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"density": 4.511313332008204,
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"volume": 325.44526042699596,
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"formula_full": "Mg12 Cd2 W2",
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"updated_at": "2021-11-28T01:37:08.040000Z",
"spacegroup": 38
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{
"id": "mp-1223034",
"created_at": "2022-09-04T14:45:28.872159Z",
"structure_string": "K2 Ta2 W2 O14\n1.0\n-3.733087 3.759840 5.273729\n3.733087 -3.759840 5.273729\n3.733087 3.759840 -5.273729\nK Ta W O\n2 2 2 14\ndirect\n0.000000 0.500000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.500000 0.000000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.500000 0.000000 0.000000 W\n0.500000 0.500000 0.500000 W\n0.811850 0.061850 0.750000 O\n0.443084 0.693084 0.750000 O\n0.803953 0.686839 0.746893 O\n0.439946 0.057060 0.753107 O\n0.803953 0.057060 0.117114 O\n0.439946 0.686839 0.382886 O\n0.188150 0.938150 0.250000 O\n0.556916 0.306916 0.250000 O\n0.196047 0.313161 0.253107 O\n0.560054 0.942940 0.246893 O\n0.196047 0.942940 0.882886 O\n0.560054 0.313161 0.617114 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 20,
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"elements": [
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"Ta",
"W",
"O"
],
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"density": 5.786476258110479,
"density_atomic": 0.0675483461213004,
"volume": 296.0842292731322,
"volume_molar": 8.915304527494573,
"formula_full": "K2 Ta2 W2 O14",
"formula_reduced": "KTaWO7",
"formula_anonymous": "ABCD7",
"energy": -166.07770687,
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"updated_at": "2021-11-28T01:37:04.207000Z",
"spacegroup": 74
},
{
"id": "mp-1018088",
"created_at": "2022-09-04T14:45:28.695608Z",
"structure_string": "C4\n1.0\n-2.061874 2.061874 2.061874\n2.061874 -2.061874 2.061874\n2.061874 2.061874 -2.061874\nC\n4\ndirect\n0.500000 0.000000 0.250000 C\n0.250000 0.500000 0.000000 C\n0.000000 0.250000 0.500000 C\n0.250000 0.250000 0.250000 C\n",
"nsites": 4,
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"elements": [
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"density": 2.2752600958372424,
"density_atomic": 0.11408108243048332,
"volume": 35.06278091669974,
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"formula_full": "C4",
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"energy": -31.69035403,
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"updated_at": "2021-11-28T01:36:56.493000Z",
"spacegroup": 214
},
{
"id": "mp-1036361",
"created_at": "2022-09-04T14:45:30.030140Z",
"structure_string": "Ca1 Mg14 V1 O16\n1.0\n4.329326 0.000000 0.000000\n0.000000 8.595546 0.000000\n0.000000 0.000000 8.640993\nCa Mg V O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.254354 Mg\n0.500000 0.000000 0.745646 Mg\n0.500000 0.500000 0.250637 Mg\n0.500000 0.500000 0.749363 Mg\n0.500000 0.255515 0.000000 Mg\n0.500000 0.251096 0.500000 Mg\n0.500000 0.744485 0.000000 Mg\n0.500000 0.748904 0.500000 Mg\n0.000000 0.253343 0.252578 Mg\n0.000000 0.253343 0.747422 Mg\n0.000000 0.746657 0.252578 Mg\n0.000000 0.746657 0.747422 Mg\n0.000000 0.000000 0.500000 V\n0.000000 0.264084 0.000000 O\n0.000000 0.256075 0.500000 O\n0.000000 0.735916 0.000000 O\n0.000000 0.743925 0.500000 O\n0.500000 0.249509 0.250389 O\n0.500000 0.249509 0.749611 O\n0.500000 0.750491 0.250389 O\n0.500000 0.750491 0.749611 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.257301 O\n0.000000 0.000000 0.742699 O\n0.000000 0.500000 0.252437 O\n0.000000 0.500000 0.747563 O\n",
"nsites": 32,
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"elements": [
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],
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"volume": 321.556587986782,
"volume_molar": 6.051434484880395,
"formula_full": "Ca1 Mg14 V1 O16",
"formula_reduced": "CaMg14VO16",
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"energy": -207.74278992,
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},
{
"id": "mp-1026683",
"created_at": "2022-09-04T14:45:29.223982Z",
"structure_string": "Mg14 Ga1 Si1\n1.0\n6.219259 -0.128286 0.000000\n-3.220728 5.578465 0.000000\n0.000000 0.000000 10.130333\nMg Ga Si\n14 1 1\ndirect\n0.169260 0.334630 0.625000 Mg\n0.169747 0.834873 0.625000 Mg\n0.670423 0.335762 0.125000 Mg\n0.666943 0.332817 0.625000 Mg\n0.670423 0.834659 0.125000 Mg\n0.666943 0.834125 0.625000 Mg\n0.328002 0.164803 0.366813 Mg\n0.328002 0.164803 0.883187 Mg\n0.328002 0.663201 0.366813 Mg\n0.328002 0.663201 0.883187 Mg\n0.837728 0.168864 0.371215 Mg\n0.837728 0.168864 0.878785 Mg\n0.835042 0.667522 0.374358 Mg\n0.835042 0.667522 0.875642 Mg\n0.162941 0.831470 0.125000 Ga\n0.165770 0.332885 0.125000 Si\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Ga-Mg-Si",
"density": 2.094725270702588,
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"formula_full": "Mg14 Ga1 Si1",
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"spacegroup": 38
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{
"id": "mp-849316",
"created_at": "2022-09-04T14:45:30.077308Z",
"structure_string": "Co6 O2 F10\n1.0\n4.719153 0.000000 0.000000\n0.171144 5.692148 0.000000\n0.202518 0.358407 7.894557\nCo O F\n6 2 10\ndirect\n0.500000 0.500000 0.000000 Co\n0.484293 0.179687 0.336991 Co\n0.515707 0.820313 0.663009 Co\n0.971408 0.349588 0.676834 Co\n0.028592 0.650412 0.323166 Co\n0.000000 0.000000 0.000000 Co\n0.701194 0.531377 0.769983 O\n0.298806 0.468623 0.230017 O\n0.806309 0.369510 0.436055 F\n0.805886 0.036064 0.763992 F\n0.804361 0.704088 0.105059 F\n0.695364 0.200917 0.103538 F\n0.705709 0.864192 0.427124 F\n0.294291 0.135808 0.572876 F\n0.304636 0.799083 0.896462 F\n0.194114 0.963936 0.236008 F\n0.195639 0.295912 0.894941 F\n0.193691 0.630490 0.563945 F\n",
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"formula_full": "Co6 O2 F10",
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"spacegroup": 2
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{
"id": "mp-1246535",
"created_at": "2022-09-04T14:45:29.230456Z",
"structure_string": "Mg2 Mn1 Ga3 S8\n1.0\n6.349800 -0.003223 3.666674\n2.112781 5.990502 3.668026\n-0.002389 -0.000033 7.337487\nMg Mn Ga S\n2 1 3 8\ndirect\n0.875176 0.874376 0.875326 Mg\n0.124840 0.125615 0.124724 Mg\n0.500010 0.000063 0.499987 Mn\n0.500034 0.500034 0.499909 Ga\n0.499993 0.499978 0.000023 Ga\n0.000029 0.499971 0.499991 Ga\n0.737324 0.740151 0.737303 S\n0.262432 0.259854 0.715040 S\n0.261296 0.716157 0.261226 S\n0.714855 0.259431 0.262815 S\n0.738673 0.283970 0.738721 S\n0.285063 0.740454 0.737360 S\n0.262674 0.259751 0.262648 S\n0.737604 0.740191 0.284928 S\n",
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"density": 3.38541125918335,
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"volume": 279.20990361639514,
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"formula_full": "Mg2 Mn1 Ga3 S8",
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{
"id": "mp-756207",
"created_at": "2022-09-04T14:45:30.001117Z",
"structure_string": "Li2 Co2 Ge2 O8\n1.0\n5.716079 0.000000 0.000000\n0.000000 5.118176 0.000000\n0.000000 5.109885 6.226334\nLi Co Ge O\n2 2 2 8\ndirect\n0.660705 0.746797 0.248992 Li\n0.339295 0.746797 0.748992 Li\n0.172214 0.992282 0.003057 Co\n0.827786 0.992282 0.503057 Co\n0.848391 0.500203 0.999367 Ge\n0.151609 0.500203 0.499367 Ge\n0.872996 0.824035 0.020993 O\n0.131758 0.381840 0.976003 O\n0.711857 0.142742 0.237042 O\n0.322041 0.667053 0.264844 O\n0.868242 0.381840 0.476003 O\n0.127004 0.824035 0.520993 O\n0.288143 0.142742 0.737042 O\n0.677959 0.667053 0.764844 O\n",
"nsites": 14,
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],
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"formula_full": "Li2 Co2 Ge2 O8",
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{
"id": "mp-1182653",
"created_at": "2022-09-04T14:45:29.251091Z",
"structure_string": "Cd6 P12 O56\n1.0\n20.245219 0.000000 0.000000\n0.000000 7.573488 0.000000\n0.000000 5.122867 8.291703\nCd P O\n6 12 56\ndirect\n0.739222 0.756243 0.808525 Cd\n0.760778 0.756243 0.308525 Cd\n0.260778 0.243757 0.191475 Cd\n0.239222 0.243757 0.691475 Cd\n0.500000 0.500000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.169789 0.533030 0.823446 P\n0.330211 0.533030 0.323446 P\n0.830211 0.466970 0.176554 P\n0.669789 0.466970 0.676554 P\n0.170184 0.956886 0.545749 P\n0.329816 0.956886 0.045749 P\n0.829816 0.043114 0.454251 P\n0.670184 0.043114 0.954251 P\n0.045169 0.757087 0.695614 P\n0.454831 0.757087 0.195614 P\n0.954831 0.242913 0.304386 P\n0.545169 0.242913 0.804386 P\n0.205061 0.745182 0.684722 O\n0.294939 0.745182 0.184722 O\n0.794939 0.254818 0.315278 O\n0.705061 0.254818 0.815278 O\n0.095561 0.885941 0.543893 O\n0.404439 0.885941 0.043893 O\n0.904439 0.114059 0.456107 O\n0.595561 0.114059 0.956107 O\n0.097421 0.608436 0.838474 O\n0.402579 0.608436 0.338474 O\n0.902579 0.391564 0.161526 O\n0.597421 0.391564 0.661526 O\n0.205550 0.462299 0.977690 O\n0.294450 0.462299 0.477690 O\n0.794450 0.537701 0.022310 O\n0.705550 0.537701 0.522310 O\n0.164281 0.389069 0.760621 O\n0.335719 0.389069 0.260621 O\n0.835719 0.610931 0.239379 O\n0.664281 0.610931 0.739379 O\n0.170209 0.111058 0.598494 O\n0.329791 0.111058 0.098494 O\n0.829791 0.888942 0.401506 O\n0.670209 0.888942 0.901506 O\n0.200826 0.014290 0.387699 O\n0.299174 0.014290 0.887699 O\n0.799174 0.985710 0.612301 O\n0.700826 0.985710 0.112301 O\n0.002686 0.625443 0.657299 O\n0.497314 0.625443 0.157299 O\n0.997314 0.374557 0.342701 O\n0.502686 0.374557 0.842701 O\n0.009450 0.892859 0.740520 O\n0.490550 0.892859 0.240520 O\n0.990550 0.107141 0.259480 O\n0.509450 0.107141 0.759480 O\n0.379175 0.626382 0.833274 O\n0.120825 0.626382 0.333274 O\n0.620825 0.373618 0.166726 O\n0.879175 0.373618 0.666726 O\n0.391672 0.944724 0.634365 O\n0.108328 0.944724 0.134365 O\n0.608328 0.055276 0.365635 O\n0.891672 0.055276 0.865635 O\n0.362461 0.578270 0.735041 O\n0.137539 0.578270 0.235041 O\n0.637539 0.421730 0.264959 O\n0.862461 0.421730 0.764959 O\n0.125328 0.890441 0.041005 O\n0.374672 0.890441 0.541005 O\n0.874672 0.109559 0.958995 O\n0.625328 0.109559 0.458995 O\n0.043733 0.191804 0.716527 O\n0.456267 0.191804 0.216527 O\n0.956267 0.808196 0.283473 O\n0.543733 0.808196 0.783473 O\n",
"nsites": 74,
"nelements": 3,
"elements": [
"Cd",
"P",
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],
"chemical_system": "Cd-O-P",
"density": 2.536661108770024,
"density_atomic": 0.058206242095536605,
"volume": 1271.34130869573,
"volume_molar": 10.346211236443647,
"formula_full": "Cd6 P12 O56",
"formula_reduced": "Cd3(P3O14)2",
"formula_anonymous": "A3B6C28",
"energy": -448.59979851,
"energy_per_atom": -6.062159439324325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -439.58379851,
"band_gap": 0.5086,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9980792,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.593000Z",
"spacegroup": 14
},
{
"id": "mp-1030198",
"created_at": "2022-09-04T14:45:30.939129Z",
"structure_string": "Te4 Mo2 W2 Se2 S2\n1.0\n1.702076 -2.948082 0.000000\n1.702076 2.948082 0.000000\n0.000000 0.000000 37.689407\nTe Mo W Se S\n4 2 2 2 2\ndirect\n0.333333 0.666667 0.331786 Te\n0.333333 0.666667 0.707517 Te\n0.333333 0.666667 0.231877 Te\n0.333333 0.666667 0.607549 Te\n0.333333 0.666667 0.093867 Mo\n0.333333 0.666667 0.469666 Mo\n0.666667 0.333333 0.281828 W\n0.666667 0.333333 0.657553 W\n0.666667 0.333333 0.050238 Se\n0.666667 0.333333 0.137538 Se\n0.666667 0.333333 0.429786 S\n0.666667 0.333333 0.509543 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
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"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.672142922464244,
"density_atomic": 0.031725862587802134,
"volume": 378.24030684082095,
"volume_molar": 18.981803074175122,
"formula_full": "Te4 Mo2 W2 Se2 S2",
"formula_reduced": "Te2MoWSeS",
"formula_anonymous": "ABCDE2",
"energy": -83.48607859,
"energy_per_atom": -6.9571732158333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.84807859,
"band_gap": 1.7922999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0115448,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.932000Z",
"spacegroup": 156
}
]
}