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{
"id": "mp-37436",
"created_at": "2022-09-04T14:40:02.395135Z",
"structure_string": "Li7 Sb1 O6\n1.0\n5.422922 0.000000 0.000000\n2.655155 4.785320 0.000000\n2.553610 1.583944 5.073701\nLi Sb O\n7 1 6\ndirect\n0.104613 0.739810 0.620592 Li\n0.476086 0.143932 0.618538 Li\n0.348247 0.345763 0.992946 Li\n0.623490 0.641016 0.051339 Li\n0.498245 0.901450 0.367050 Li\n0.912259 0.239921 0.355218 Li\n0.792301 0.499637 0.625344 Li\n0.004764 0.986383 0.006406 Sb\n0.087036 0.362817 0.791760 O\n0.234801 0.917449 0.235102 O\n0.633825 0.217981 0.231753 O\n0.380546 0.765869 0.766235 O\n0.783345 0.094531 0.747475 O\n0.891343 0.632439 0.232942 O\n",
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"formula_full": "Li7 Sb1 O6",
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{
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"structure_string": "Al8 Si4 O20\n1.0\n5.613898 0.000000 0.000000\n0.000000 7.875785 0.000000\n0.000000 0.000000 7.979420\nAl Si O\n8 4 20\ndirect\n0.241764 0.000000 0.000000 Al\n0.258236 0.500000 0.500000 Al\n0.758236 0.000000 0.000000 Al\n0.741764 0.500000 0.500000 Al\n0.000000 0.129429 0.639181 Al\n0.000000 0.870571 0.360819 Al\n0.500000 0.629429 0.860819 Al\n0.500000 0.370571 0.139181 Al\n0.000000 0.245752 0.252241 Si\n0.000000 0.754248 0.747759 Si\n0.500000 0.745752 0.247759 Si\n0.500000 0.254248 0.752241 Si\n0.739716 0.730754 0.365771 O\n0.739716 0.269246 0.634229 O\n0.760284 0.230754 0.134229 O\n0.760284 0.769246 0.865771 O\n0.260284 0.269246 0.634229 O\n0.260284 0.730754 0.365771 O\n0.239716 0.769246 0.865771 O\n0.239716 0.230754 0.134229 O\n0.500000 0.397468 0.900662 O\n0.500000 0.602532 0.099338 O\n0.000000 0.897468 0.599338 O\n0.000000 0.102532 0.400662 O\n0.500000 0.424031 0.362861 O\n0.500000 0.575969 0.637139 O\n0.000000 0.924031 0.137139 O\n0.000000 0.075969 0.862861 O\n0.000000 0.424122 0.363592 O\n0.000000 0.575878 0.636408 O\n0.500000 0.924122 0.136408 O\n0.500000 0.075878 0.863592 O\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "Al-O-Si",
"density": 3.050819941538622,
"density_atomic": 0.09070271436058513,
"volume": 352.80090817111864,
"volume_molar": 6.63942727894472,
"formula_full": "Al8 Si4 O20",
"formula_reduced": "Al2SiO5",
"formula_anonymous": "AB2C5",
"energy": -258.61965933,
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"updated_at": "2021-11-28T01:34:46.425000Z",
"spacegroup": 58
},
{
"id": "mp-605340",
"created_at": "2022-09-04T14:40:02.611147Z",
"structure_string": "La4 Fe4 O12\n1.0\n5.662336 0.000000 0.000000\n0.000000 6.452887 0.000000\n0.000000 0.000000 9.124399\nLa Fe O\n4 4 12\ndirect\n0.500649 0.751579 0.749410 La\n0.000649 0.248421 0.750590 La\n0.000649 0.248421 0.249410 La\n0.500649 0.751579 0.250590 La\n0.496408 0.183680 0.500000 Fe\n0.506748 0.328696 0.000000 Fe\n0.006748 0.671304 0.500000 Fe\n0.996408 0.816320 0.000000 Fe\n0.146465 0.918572 0.164574 O\n0.330336 0.706825 0.500000 O\n0.850424 0.576732 0.664792 O\n0.646465 0.081428 0.664574 O\n0.646465 0.081428 0.335426 O\n0.850424 0.576732 0.335208 O\n0.350424 0.423268 0.835208 O\n0.671390 0.787492 0.000000 O\n0.830336 0.293175 0.000000 O\n0.171390 0.212508 0.500000 O\n0.350424 0.423268 0.164792 O\n0.146465 0.918572 0.835426 O\n",
"nsites": 20,
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"elements": [
"La",
"Fe",
"O"
],
"chemical_system": "Fe-La-O",
"density": 4.836286084147502,
"density_atomic": 0.05998960893262642,
"volume": 333.39107148475915,
"volume_molar": 10.038639803042209,
"formula_full": "La4 Fe4 O12",
"formula_reduced": "LaFeO3",
"formula_anonymous": "ABC3",
"energy": -164.22030369,
"energy_per_atom": -8.2110151845,
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"updated_at": "2021-11-28T01:34:45.531000Z",
"spacegroup": 31
},
{
"id": "mp-8398",
"created_at": "2022-09-04T14:40:18.938571Z",
"structure_string": "Cs1 Yb1 F3\n1.0\n4.508788 0.000000 0.000000\n0.000000 4.508788 0.000000\n0.000000 0.000000 4.508788\nCs Yb F\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Yb\n0.000000 0.500000 0.500000 F\n0.500000 0.500000 0.000000 F\n0.500000 0.000000 0.500000 F\n",
"nsites": 5,
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"elements": [
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"Yb",
"F"
],
"chemical_system": "Cs-F-Yb",
"density": 6.575144130146604,
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"volume": 91.65991426943197,
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"formula_full": "Cs1 Yb1 F3",
"formula_reduced": "CsYbF3",
"formula_anonymous": "ABC3",
"energy": -27.62220696,
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"band_gap": 7.0604,
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"updated_at": "2021-11-28T01:34:49.824000Z",
"spacegroup": 221
},
{
"id": "mp-757188",
"created_at": "2022-09-04T14:40:02.192146Z",
"structure_string": "Li4 Mn2 Si8 O22\n1.0\n-5.265952 5.265953 3.899201\n5.265952 -5.265953 3.899201\n5.265953 5.265953 -3.899200\nLi Mn Si O\n4 2 8 22\ndirect\n0.651053 0.617952 0.269006 Li\n0.382048 0.651053 0.033101 Li\n0.617952 0.348947 0.966899 Li\n0.348947 0.382048 0.730994 Li\n0.243736 0.243736 0.000000 Mn\n0.756264 0.756264 0.000000 Mn\n0.496976 0.176217 0.285780 Si\n0.109563 0.788805 0.285780 Si\n0.176217 0.890437 0.679242 Si\n0.788805 0.503024 0.679242 Si\n0.823783 0.109563 0.320758 Si\n0.211195 0.496976 0.320758 Si\n0.503024 0.823783 0.714220 Si\n0.890437 0.211195 0.714220 Si\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.448229 0.211039 0.105481 O\n0.894442 0.657252 0.105481 O\n0.289521 0.038683 0.328204 O\n0.675306 0.409783 0.459102 O\n0.049319 0.783795 0.459102 O\n0.590217 0.049319 0.265524 O\n0.216205 0.675306 0.265524 O\n0.211039 0.105558 0.762810 O\n0.657252 0.551771 0.762810 O\n0.961317 0.289521 0.250838 O\n0.038683 0.710479 0.749162 O\n0.788961 0.894442 0.237190 O\n0.342748 0.448229 0.237190 O\n0.783795 0.324694 0.734476 O\n0.409783 0.950681 0.734476 O\n0.950681 0.216205 0.540898 O\n0.324694 0.590217 0.540898 O\n0.710479 0.961317 0.671796 O\n0.105558 0.342748 0.894519 O\n0.551771 0.788961 0.894519 O\n",
"nsites": 36,
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"elements": [
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"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 2.7425012750178293,
"density_atomic": 0.08323633899245127,
"volume": 432.5034045918917,
"volume_molar": 7.234989948976672,
"formula_full": "Li4 Mn2 Si8 O22",
"formula_reduced": "Li2MnSi4O11",
"formula_anonymous": "AB2C4D11",
"energy": -280.15526174,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:04.875000Z",
"spacegroup": 87
},
{
"id": "mp-26048",
"created_at": "2022-09-04T14:40:02.206233Z",
"structure_string": "Mo4 P6 O24\n1.0\n7.582541 -0.021712 4.374143\n-5.044175 7.394226 0.019788\n0.001415 -0.021712 8.753745\nMo P O\n4 6 24\ndirect\n0.283724 0.925396 0.358156 Mo\n0.283674 0.425399 0.858191 Mo\n0.716448 0.574604 0.141673 Mo\n0.716410 0.074601 0.641725 Mo\n0.784224 0.749957 0.749925 P\n0.499988 0.249921 0.534161 P\n0.500118 0.750043 0.465733 P\n0.215917 0.250079 0.249933 P\n0.784197 0.250000 0.965803 P\n0.215930 0.750000 0.034070 P\n0.640618 0.919621 0.494916 O\n0.017616 0.728601 0.061180 O\n0.216422 0.580623 0.005000 O\n0.210218 0.771399 0.210986 O\n0.982504 0.271399 0.938700 O\n0.783677 0.419367 0.994873 O\n0.789901 0.228601 0.788895 O\n0.790104 0.729001 0.921090 O\n0.982251 0.771182 0.578736 O\n0.650246 0.229001 0.560928 O\n0.783451 0.919167 0.721049 O\n0.585464 0.580379 0.779002 O\n0.585760 0.080633 0.135690 O\n0.640250 0.419084 0.364137 O\n0.210071 0.270999 0.078755 O\n0.350090 0.271192 0.710952 O\n0.650082 0.728818 0.288931 O\n0.359425 0.080290 0.505062 O\n0.414377 0.919377 0.864202 O\n0.359784 0.580833 0.635716 O\n0.216779 0.080916 0.278834 O\n0.414649 0.419710 0.220865 O\n0.349909 0.770999 0.438897 O\n0.017855 0.228808 0.421103 O\n",
"nsites": 34,
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"elements": [
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"P",
"O"
],
"chemical_system": "Mo-O-P",
"density": 3.2297645733103444,
"density_atomic": 0.06934894052158654,
"volume": 490.2742528476939,
"volume_molar": 8.683825181331304,
"formula_full": "Mo4 P6 O24",
"formula_reduced": "Mo2(PO4)3",
"formula_anonymous": "A2B3C12",
"energy": -277.13368977,
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},
{
"id": "mp-680334",
"created_at": "2022-09-04T14:40:02.381465Z",
"structure_string": "La8 Sb8 S16 Br16\n1.0\n9.348542 0.000000 0.000000\n0.000000 8.856819 0.000000\n0.000000 4.284615 17.071783\nLa Sb S Br\n8 8 16 16\ndirect\n0.365053 0.613499 0.263380 La\n0.629898 0.877201 0.744306 La\n0.129898 0.122799 0.755694 La\n0.634947 0.386501 0.736620 La\n0.870102 0.877201 0.244306 La\n0.370102 0.122799 0.255694 La\n0.865053 0.386501 0.236620 La\n0.134947 0.613499 0.763380 La\n0.659452 0.726989 0.053639 Sb\n0.954742 0.269078 0.954428 Sb\n0.840548 0.726989 0.553639 Sb\n0.045258 0.730922 0.045572 Sb\n0.340548 0.273011 0.946361 Sb\n0.545258 0.269078 0.454428 Sb\n0.454742 0.730922 0.545572 Sb\n0.159452 0.273011 0.446361 Sb\n0.565233 0.337310 0.310542 S\n0.166195 0.339760 0.303019 S\n0.351505 0.073031 0.447725 S\n0.666195 0.660240 0.196981 S\n0.833805 0.660240 0.696981 S\n0.148495 0.073031 0.947725 S\n0.648495 0.926969 0.552275 S\n0.934767 0.337310 0.810542 S\n0.850518 0.526147 0.052092 S\n0.149482 0.473853 0.947908 S\n0.434767 0.662690 0.689458 S\n0.333805 0.339760 0.803019 S\n0.065233 0.662690 0.189458 S\n0.851505 0.926969 0.052275 S\n0.350518 0.473853 0.447908 S\n0.649482 0.526147 0.552092 S\n0.324368 0.842194 0.834534 Br\n0.627287 0.077826 0.867660 Br\n0.872713 0.077826 0.367660 Br\n0.439430 0.161411 0.659547 Br\n0.372713 0.922174 0.132340 Br\n0.375514 0.444930 0.127662 Br\n0.175632 0.842194 0.334534 Br\n0.124486 0.444930 0.627662 Br\n0.624486 0.555070 0.872338 Br\n0.824368 0.157806 0.665466 Br\n0.875514 0.555070 0.372338 Br\n0.939430 0.838589 0.840453 Br\n0.675632 0.157806 0.165466 Br\n0.127287 0.922174 0.632340 Br\n0.060570 0.161411 0.159547 Br\n0.560570 0.838589 0.340453 Br\n",
"nsites": 48,
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"elements": [
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"S",
"Br"
],
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"density": 4.5543360146358545,
"density_atomic": 0.03395789042693319,
"volume": 1413.515368490898,
"volume_molar": 17.73414274057387,
"formula_full": "La8 Sb8 S16 Br16",
"formula_reduced": "LaSb(SBr)2",
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"energy": -244.76201026,
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"spacegroup": 14
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{
"id": "mp-1204916",
"created_at": "2022-09-04T14:40:02.388102Z",
"structure_string": "K8 Fe4 F20\n1.0\n5.780326 0.000000 0.000000\n0.000000 7.489935 0.000000\n0.000000 0.000000 11.742606\nK Fe F\n8 4 20\ndirect\n0.250000 0.156935 0.585064 K\n0.250000 0.656935 0.914936 K\n0.750000 0.843065 0.414936 K\n0.750000 0.343065 0.085064 K\n0.250000 0.488661 0.272267 K\n0.250000 0.988661 0.227733 K\n0.750000 0.511339 0.727733 K\n0.750000 0.011339 0.772267 K\n0.250000 0.669992 0.561381 Fe\n0.250000 0.169992 0.938619 Fe\n0.750000 0.330008 0.438619 Fe\n0.750000 0.830008 0.061381 Fe\n0.000000 0.500000 0.500000 F\n0.500000 0.000000 0.000000 F\n0.500000 0.500000 0.500000 F\n0.000000 0.000000 0.000000 F\n0.250000 0.525583 0.695810 F\n0.250000 0.025583 0.804190 F\n0.750000 0.474417 0.304190 F\n0.750000 0.974417 0.195810 F\n0.250000 0.778170 0.409520 F\n0.250000 0.278170 0.090480 F\n0.750000 0.221830 0.590480 F\n0.750000 0.721830 0.909520 F\n0.008404 0.824242 0.613046 F\n0.491596 0.324242 0.886954 F\n0.508404 0.175758 0.386954 F\n0.991596 0.675758 0.113046 F\n0.991596 0.175758 0.386954 F\n0.508404 0.675758 0.113046 F\n0.491596 0.824242 0.613046 F\n0.008404 0.324242 0.886954 F\n",
"nsites": 32,
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"volume": 508.38750791807445,
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"formula_full": "K8 Fe4 F20",
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"energy": -174.08674248,
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{
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{
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{
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}