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{
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"results": [
{
"id": "mp-1222812",
"created_at": "2022-09-04T14:39:30.442263Z",
"structure_string": "La1 Hg3\n1.0\n2.020207 -3.499101 0.000000\n2.020207 3.499101 0.000000\n0.000000 0.000000 8.548341\nLa Hg\n1 3\ndirect\n0.000000 0.000000 0.500000 La\n0.000000 0.000000 0.000000 Hg\n0.333333 0.666667 0.766735 Hg\n0.333333 0.666667 0.233265 Hg\n",
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"density": 10.176838330930927,
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"volume_molar": 18.195127151938483,
"formula_full": "La1 Hg3",
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{
"id": "mp-772029",
"created_at": "2022-09-04T14:39:30.440210Z",
"structure_string": "Li4 Fe2 Si6 O16\n1.0\n2.217046 -4.422147 3.898171\n10.168069 0.875071 0.124541\n-2.129805 4.463500 3.892664\nLi Fe Si O\n4 2 6 16\ndirect\n0.641730 0.140092 0.854418 Li\n0.641758 0.640039 0.854382 Li\n0.307709 0.390767 0.120863 Li\n0.307759 0.890718 0.120802 Li\n0.290707 0.825352 0.626797 Fe\n0.290809 0.325352 0.626780 Fe\n0.116304 0.149305 0.819665 Si\n0.116275 0.649245 0.819679 Si\n0.756289 0.163493 0.399022 Si\n0.756257 0.663478 0.399015 Si\n0.887080 0.359682 0.194002 Si\n0.887133 0.859699 0.194061 Si\n0.180406 0.493733 0.868418 O\n0.180825 0.993704 0.868420 O\n0.759520 0.026376 0.178109 O\n0.759550 0.526344 0.178101 O\n0.328193 0.219511 0.881908 O\n0.328374 0.719346 0.881832 O\n0.571381 0.177752 0.545123 O\n0.571403 0.677663 0.545069 O\n0.140388 0.351534 0.322847 O\n0.140426 0.851511 0.322847 O\n0.010190 0.144306 0.549995 O\n0.010176 0.644318 0.550018 O\n0.895383 0.253586 0.944084 O\n0.895427 0.753648 0.944149 O\n0.712894 0.304717 0.293413 O\n0.712856 0.804728 0.293382 O\n",
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"elements": [
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"volume": 366.709355997698,
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"formula_full": "Li4 Fe2 Si6 O16",
"formula_reduced": "Li2FeSi3O8",
"formula_anonymous": "AB2C3D8",
"energy": -214.49165701,
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"updated_at": "2021-11-28T01:34:24.994000Z",
"spacegroup": 1
},
{
"id": "mp-1026661",
"created_at": "2022-09-04T14:39:30.433734Z",
"structure_string": "Na1 Mg14 Mo1\n1.0\n6.393118 0.000000 -0.000000\n-3.196559 5.536602 -0.000000\n0.000000 0.000000 9.994996\nNa Mg Mo\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Na\n0.170596 0.835298 0.125000 Mg\n0.166287 0.833143 0.625000 Mg\n0.664702 0.329404 0.125000 Mg\n0.666857 0.333713 0.625000 Mg\n0.664702 0.835298 0.125000 Mg\n0.666857 0.833143 0.625000 Mg\n0.328986 0.171014 0.386929 Mg\n0.328986 0.171014 0.863071 Mg\n0.328986 0.657974 0.386929 Mg\n0.328986 0.657974 0.863071 Mg\n0.842026 0.171014 0.386929 Mg\n0.842026 0.171014 0.863071 Mg\n0.833333 0.666667 0.373260 Mg\n0.833333 0.666667 0.876740 Mg\n0.166667 0.333333 0.625000 Mo\n",
"nsites": 16,
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"elements": [
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"Mo"
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"chemical_system": "Mg-Mo-Na",
"density": 2.1553217339349917,
"density_atomic": 0.0452252870760128,
"volume": 353.7843767162353,
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"formula_full": "Na1 Mg14 Mo1",
"formula_reduced": "NaMg14Mo",
"formula_anonymous": "ABC14",
"energy": -32.33747458,
"energy_per_atom": -2.02109216125,
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"updated_at": "2021-11-28T01:34:30.633000Z",
"spacegroup": 187
},
{
"id": "mp-1195520",
"created_at": "2022-09-04T14:39:30.430250Z",
"structure_string": "Hf12 Sb28 Pd4\n1.0\n3.984990 0.000000 0.000000\n0.000000 14.771199 0.000000\n0.000000 0.000000 17.593929\nHf Sb Pd\n12 28 4\ndirect\n0.250000 0.311123 0.847040 Hf\n0.250000 0.188877 0.347040 Hf\n0.750000 0.688877 0.152960 Hf\n0.750000 0.811123 0.652960 Hf\n0.250000 0.029964 0.869247 Hf\n0.250000 0.470036 0.369247 Hf\n0.750000 0.970036 0.130753 Hf\n0.750000 0.529964 0.630753 Hf\n0.250000 0.588437 0.892129 Hf\n0.250000 0.911563 0.392129 Hf\n0.750000 0.411563 0.107871 Hf\n0.750000 0.088437 0.607871 Hf\n0.250000 0.194791 0.519542 Sb\n0.250000 0.305209 0.019542 Sb\n0.750000 0.805209 0.480458 Sb\n0.750000 0.694791 0.980458 Sb\n0.250000 0.430323 0.536647 Sb\n0.250000 0.069677 0.036647 Sb\n0.750000 0.569677 0.463353 Sb\n0.750000 0.930323 0.963353 Sb\n0.250000 0.940352 0.571877 Sb\n0.250000 0.559648 0.071877 Sb\n0.750000 0.059648 0.428123 Sb\n0.750000 0.440352 0.928123 Sb\n0.250000 0.676234 0.594929 Sb\n0.250000 0.823766 0.094929 Sb\n0.750000 0.323766 0.405071 Sb\n0.750000 0.176234 0.905071 Sb\n0.250000 0.147918 0.728162 Sb\n0.250000 0.352082 0.228162 Sb\n0.750000 0.852082 0.271838 Sb\n0.750000 0.647918 0.771838 Sb\n0.250000 0.480328 0.749013 Sb\n0.250000 0.019672 0.249013 Sb\n0.750000 0.519672 0.250987 Sb\n0.750000 0.980328 0.750987 Sb\n0.250000 0.821424 0.782367 Sb\n0.250000 0.678576 0.282367 Sb\n0.750000 0.178576 0.217633 Sb\n0.750000 0.321424 0.717633 Sb\n0.250000 0.809619 0.934457 Pd\n0.250000 0.690381 0.434457 Pd\n0.750000 0.190381 0.065543 Pd\n0.750000 0.309619 0.565543 Pd\n",
"nsites": 44,
"nelements": 3,
"elements": [
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"Sb",
"Pd"
],
"chemical_system": "Hf-Pd-Sb",
"density": 9.58329610866925,
"density_atomic": 0.042486098971511066,
"volume": 1035.6328555724563,
"volume_molar": 14.17437916349564,
"formula_full": "Hf12 Sb28 Pd4",
"formula_reduced": "Hf3Sb7Pd",
"formula_anonymous": "AB3C7",
"energy": -280.02595056,
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"updated_at": "2021-11-28T01:34:28.422000Z",
"spacegroup": 62
},
{
"id": "mp-555918",
"created_at": "2022-09-04T14:39:30.418524Z",
"structure_string": "Hg8 Se4 O12\n1.0\n5.678195 -8.535446 0.000000\n5.678195 8.535446 0.000000\n0.000000 0.000000 5.267545\nHg Se O\n8 4 12\ndirect\n0.129770 0.640411 0.543343 Hg\n0.870230 0.359589 0.043343 Hg\n0.966722 0.803274 0.025415 Hg\n0.359589 0.870230 0.543343 Hg\n0.196726 0.033278 0.025415 Hg\n0.803274 0.966722 0.525415 Hg\n0.033278 0.196726 0.525415 Hg\n0.640411 0.129770 0.043343 Hg\n0.427935 0.214531 0.587498 Se\n0.572065 0.785469 0.087498 Se\n0.785469 0.572065 0.587498 Se\n0.214531 0.427935 0.087498 Se\n0.902831 0.489152 0.516444 O\n0.411372 0.197928 0.917279 O\n0.510848 0.097169 0.516444 O\n0.741519 0.879678 0.991521 O\n0.489152 0.902831 0.016444 O\n0.097169 0.510848 0.016444 O\n0.879678 0.741519 0.491521 O\n0.120322 0.258481 0.991521 O\n0.588628 0.802072 0.417279 O\n0.197928 0.411372 0.417279 O\n0.802072 0.588628 0.917279 O\n0.258481 0.120322 0.491521 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"Se",
"O"
],
"chemical_system": "Hg-O-Se",
"density": 6.870398020335731,
"density_atomic": 0.04700417879636647,
"volume": 510.59290077109597,
"volume_molar": 12.811926331251051,
"formula_full": "Hg8 Se4 O12",
"formula_reduced": "Hg2SeO3",
"formula_anonymous": "AB2C3",
"energy": -97.90206734999998,
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"updated_at": "2021-11-28T01:34:28.725000Z",
"spacegroup": 36
},
{
"id": "mp-1186642",
"created_at": "2022-09-04T14:39:30.416967Z",
"structure_string": "Pm1 Sc3\n1.0\n-2.388067 2.388067 4.696885\n2.388067 -2.388067 4.696885\n2.388067 2.388067 -4.696885\nPm Sc\n1 3\ndirect\n0.000000 0.000000 0.000000 Pm\n0.750000 0.250000 0.500000 Sc\n0.250000 0.750000 0.500000 Sc\n0.500000 0.500000 0.000000 Sc\n",
"nsites": 4,
"nelements": 2,
"elements": [
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],
"chemical_system": "Pm-Sc",
"density": 4.337495120769057,
"density_atomic": 0.03733335831481671,
"volume": 107.14278544859695,
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"formula_full": "Pm1 Sc3",
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"energy": -23.49488235,
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"updated_at": "2021-11-28T01:34:26.091000Z",
"spacegroup": 139
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{
"id": "mp-1021414",
"created_at": "2022-09-04T14:39:30.411822Z",
"structure_string": "Na2 Mg12 Sn2\n1.0\n5.193910 0.000000 0.000000\n0.000000 6.522534 0.000000\n0.000000 0.000000 11.237674\nNa Mg Sn\n2 12 2\ndirect\n0.500000 0.500000 0.166594 Na\n0.500000 0.000000 0.666594 Na\n0.000000 0.246245 0.082956 Mg\n0.000000 0.753755 0.082956 Mg\n0.000000 0.500000 0.832686 Mg\n0.500000 0.250105 0.917515 Mg\n0.500000 0.749895 0.917515 Mg\n0.500000 0.500000 0.665441 Mg\n0.000000 0.746245 0.582956 Mg\n0.000000 0.253755 0.582956 Mg\n0.000000 0.000000 0.332686 Mg\n0.500000 0.750105 0.417515 Mg\n0.500000 0.249895 0.417515 Mg\n0.500000 0.000000 0.165441 Mg\n0.000000 0.500000 0.334338 Sn\n0.000000 0.000000 0.834338 Sn\n",
"nsites": 16,
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"elements": [
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"density": 2.5082724509673735,
"density_atomic": 0.04202742500632315,
"volume": 380.70379038432054,
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"formula_full": "Na2 Mg12 Sn2",
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{
"id": "mp-1277117",
"created_at": "2022-09-04T14:39:30.409219Z",
"structure_string": "V6 O12\n1.0\n1.231299 -2.279401 4.285579\n8.089973 -2.206665 -3.701786\n1.229160 4.864645 0.056710\nV O\n6 12\ndirect\n0.496039 0.509687 0.489922 V\n0.933350 0.752555 0.581798 V\n0.565202 0.756599 0.933607 V\n0.983106 0.009564 0.001750 V\n0.427487 0.257531 0.071386 V\n0.077403 0.251214 0.441249 V\n0.301841 0.120484 0.305401 O\n0.799439 0.620972 0.807227 O\n0.196068 0.386643 0.198818 O\n0.690595 0.886885 0.702325 O\n0.103117 0.139559 0.768824 O\n0.590454 0.631449 0.261119 O\n0.755125 0.131044 0.098262 O\n0.261733 0.638946 0.610693 O\n0.401385 0.354365 0.737975 O\n0.891401 0.848830 0.243675 O\n0.737971 0.349185 0.397149 O\n0.230791 0.854489 0.906314 O\n",
"nsites": 18,
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"density": 3.8665520401393962,
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"volume": 213.71848652096566,
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"formula_full": "V6 O12",
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"spacegroup": 9
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{
"id": "mp-1521804",
"created_at": "2022-09-04T14:39:30.407881Z",
"structure_string": "Ba1 Ca1 Hf1 Nb1 O6\n1.0\n0.000000 -4.130734 -4.130734\n4.130734 -0.000000 -4.130734\n4.130734 -4.130734 0.000000\nBa Ca Hf Nb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ca\n-0.000000 0.000000 -0.000000 Hf\n0.500000 0.500000 0.500000 Nb\n0.748227 0.251773 0.251773 O\n0.251773 0.748227 0.748227 O\n0.748227 0.251773 0.748227 O\n0.251773 0.748227 0.251773 O\n0.748227 0.748227 0.251773 O\n0.251773 0.251773 0.748227 O\n",
"nsites": 10,
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"volume": 140.9651259387646,
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"formula_full": "Ba1 Ca1 Hf1 Nb1 O6",
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{
"id": "mp-542199",
"created_at": "2022-09-04T14:39:30.407567Z",
"structure_string": "Ag8 Hg2 Ge4 S14\n1.0\n3.474383 8.916061 0.000000\n-3.474383 8.916061 0.000000\n0.000000 0.575539 10.647104\nAg Hg Ge S\n8 2 4 14\ndirect\n0.828945 0.179611 0.000707 Ag\n0.179611 0.828945 0.500707 Ag\n0.610008 0.261222 0.387050 Ag\n0.261222 0.610008 0.887050 Ag\n0.470353 0.105793 0.097782 Ag\n0.105793 0.470353 0.597782 Ag\n0.599238 0.851939 0.445353 Ag\n0.851939 0.599238 0.945353 Ag\n0.966701 0.334458 0.287133 Hg\n0.334458 0.966701 0.787133 Hg\n0.400458 0.745206 0.170540 Ge\n0.745206 0.400458 0.670540 Ge\n0.036145 0.690152 0.244511 Ge\n0.690152 0.036145 0.744511 Ge\n0.800071 0.138353 0.596519 S\n0.138353 0.800071 0.096519 S\n0.701667 0.967397 0.282879 S\n0.967397 0.701667 0.782879 S\n0.087896 0.452343 0.141057 S\n0.452343 0.087896 0.641057 S\n0.473256 0.857021 0.018619 S\n0.857021 0.473256 0.518619 S\n0.294529 0.935150 0.341103 S\n0.935150 0.294529 0.841103 S\n0.401860 0.672974 0.704542 S\n0.672974 0.401860 0.204542 S\n0.217566 0.559488 0.417605 S\n0.559488 0.217566 0.917605 S\n",
"nsites": 28,
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"elements": [
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"volume": 659.6479458222789,
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"formula_full": "Ag8 Hg2 Ge4 S14",
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{
"id": "mp-1249637",
"created_at": "2022-09-04T14:39:30.405733Z",
"structure_string": "Si56 O112\n1.0\n21.351357 -0.000003 8.042831\n-0.000004 13.604129 0.000004\n-0.006182 0.000004 12.573581\nSi O\n56 112\ndirect\n0.071060 0.114787 0.481942 Si\n0.571060 0.614787 0.481943 Si\n0.928940 0.114787 0.518057 Si\n0.428940 0.614788 0.518057 Si\n0.928941 0.883413 0.518050 Si\n0.428941 0.383413 0.518050 Si\n0.071059 0.883413 0.481950 Si\n0.571059 0.383413 0.481951 Si\n0.159238 0.197367 0.249408 Si\n0.659238 0.697366 0.249408 Si\n0.840762 0.197366 0.750592 Si\n0.340762 0.697366 0.750592 Si\n0.840768 0.800829 0.750592 Si\n0.340768 0.300830 0.750592 Si\n0.159232 0.800829 0.249408 Si\n0.659232 0.300829 0.249408 Si\n0.071785 0.114500 0.732085 Si\n0.571785 0.614500 0.732085 Si\n0.928215 0.114501 0.267915 Si\n0.428215 0.614500 0.267915 Si\n0.928215 0.883704 0.267909 Si\n0.428216 0.383704 0.267910 Si\n0.071785 0.883704 0.732090 Si\n0.571785 0.383704 0.732090 Si\n0.288588 0.111962 0.106769 Si\n0.788588 0.611962 0.106769 Si\n0.711412 0.111962 0.893231 Si\n0.211412 0.611962 0.893231 Si\n0.711411 0.886236 0.893215 Si\n0.211411 0.386236 0.893216 Si\n0.288589 0.886235 0.106785 Si\n0.788589 0.386236 0.106784 Si\n0.275423 0.111803 0.861581 Si\n0.775423 0.611803 0.861582 Si\n0.724577 0.111804 0.138418 Si\n0.224577 0.611804 0.138419 Si\n0.724574 0.886389 0.138407 Si\n0.224574 0.386389 0.138407 Si\n0.275426 0.886389 0.861593 Si\n0.775426 0.386389 0.861593 Si\n0.070038 0.117831 0.118639 Si\n0.570038 0.617831 0.118640 Si\n0.929962 0.117831 0.881361 Si\n0.429962 0.617831 0.881361 Si\n0.929963 0.880358 0.881367 Si\n0.429962 0.380358 0.881367 Si\n0.070037 0.880358 0.118633 Si\n0.570038 0.380358 0.118633 Si\n0.142553 0.196593 0.877440 Si\n0.642552 0.696593 0.877440 Si\n0.857447 0.196593 0.122560 Si\n0.357447 0.696593 0.122560 Si\n0.857443 0.801601 0.122561 Si\n0.357443 0.301601 0.122562 Si\n0.142557 0.801601 0.877439 Si\n0.642557 0.301601 0.877439 Si\n0.000000 0.150824 0.499999 O\n0.500000 0.650823 0.500000 O\n-0.000000 0.847388 0.500000 O\n0.500000 0.347389 0.500001 O\n0.078629 0.999099 0.444311 O\n0.578630 0.499099 0.444311 O\n0.921371 0.999099 0.555689 O\n0.421370 0.499099 0.555689 O\n0.120409 0.180409 0.383306 O\n0.620409 0.680409 0.383306 O\n0.879591 0.180409 0.616694 O\n0.379591 0.680409 0.616694 O\n0.879593 0.817793 0.616698 O\n0.379593 0.317793 0.616698 O\n0.120407 0.817793 0.383302 O\n0.620407 0.317792 0.383302 O\n0.086332 0.130533 0.597365 O\n0.586332 0.630533 0.597366 O\n0.913667 0.130533 0.402635 O\n0.413667 0.630533 0.402634 O\n0.913661 0.867665 0.402635 O\n0.413661 0.367665 0.402635 O\n0.086339 0.867666 0.597365 O\n0.586339 0.367665 0.597365 O\n0.223917 0.133519 0.213089 O\n0.723917 0.633519 0.213089 O\n0.776083 0.133520 0.786911 O\n0.276083 0.633519 0.786911 O\n0.776090 0.864686 0.786903 O\n0.276090 0.364687 0.786902 O\n0.223910 0.864686 0.213097 O\n0.723910 0.364687 0.213097 O\n0.174919 0.314236 0.229292 O\n0.674919 0.814236 0.229293 O\n0.825081 0.314237 0.770707 O\n0.325082 0.814236 0.770707 O\n0.825082 0.683960 0.770705 O\n0.325082 0.183961 0.770705 O\n0.174918 0.683960 0.229295 O\n0.674918 0.183960 0.229295 O\n0.118796 0.163759 0.172477 O\n0.618796 0.663758 0.172477 O\n0.881204 0.163759 0.827524 O\n0.381204 0.663759 0.827524 O\n0.881198 0.834432 0.827538 O\n0.381199 0.334433 0.827539 O\n0.118801 0.834432 0.172461 O\n0.618802 0.334432 0.172462 O\n0.121447 0.179944 0.767943 O\n0.621447 0.679944 0.767943 O\n0.878552 0.179944 0.232058 O\n0.378552 0.679944 0.232057 O\n0.878551 0.818263 0.232054 O\n0.378551 0.318263 0.232053 O\n0.121449 0.818263 0.767946 O\n0.621449 0.318262 0.767946 O\n0.000666 0.149957 0.803759 O\n0.500666 0.649958 0.803760 O\n0.999334 0.149958 0.196241 O\n0.499334 0.649958 0.196241 O\n0.999335 0.848245 0.196252 O\n0.499336 0.348245 0.196252 O\n0.000665 0.848245 0.803748 O\n0.500665 0.348245 0.803748 O\n0.080010 0.999102 0.758884 O\n0.580010 0.499102 0.758885 O\n0.919990 0.999102 0.241116 O\n0.419990 0.499102 0.241116 O\n0.310707 0.999099 0.112441 O\n0.810708 0.499099 0.112441 O\n0.689293 0.999099 0.887559 O\n0.189293 0.499099 0.887559 O\n0.276140 0.131818 0.988760 O\n0.776140 0.631818 0.988760 O\n0.723860 0.131819 0.011240 O\n0.223860 0.631818 0.011241 O\n0.723857 0.866383 0.011226 O\n0.223856 0.366383 0.011227 O\n0.276143 0.866383 0.988773 O\n0.776143 0.366383 0.988773 O\n0.343692 0.184872 0.113546 O\n0.843692 0.684871 0.113545 O\n0.656308 0.184871 0.886454 O\n0.156308 0.684871 0.886455 O\n0.656307 0.813327 0.886444 O\n0.156307 0.313327 0.886445 O\n0.343693 0.813326 0.113555 O\n0.843693 0.313327 0.113555 O\n0.295554 0.999096 0.823524 O\n0.795554 0.499096 0.823525 O\n0.704446 0.999096 0.176474 O\n0.204446 0.499095 0.176475 O\n0.205031 0.132006 0.862401 O\n0.705031 0.632006 0.862401 O\n0.794969 0.132006 0.137599 O\n0.294969 0.632006 0.137599 O\n0.794969 0.866201 0.137582 O\n0.294969 0.366201 0.137582 O\n0.205031 0.866200 0.862419 O\n0.705031 0.366201 0.862418 O\n0.076823 0.999097 0.114362 O\n0.576824 0.499097 0.114361 O\n0.923177 0.999096 0.885638 O\n0.423177 0.499097 0.885638 O\n0.085616 0.160678 0.990860 O\n0.585616 0.660678 0.990860 O\n0.914384 0.160677 0.009141 O\n0.414384 0.660678 0.009141 O\n0.914384 0.837525 0.009150 O\n0.414384 0.337525 0.009149 O\n0.085616 0.837526 0.990850 O\n0.585616 0.337525 0.990850 O\n",
"nsites": 168,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.5295458382602447,
"density_atomic": 0.04599108422695393,
"volume": 3652.8819188293996,
"volume_molar": 13.094148270743773,
"formula_full": "Si56 O112",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1404.45482395,
"energy_per_atom": -8.359850142559523,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1327.51082395,
"band_gap": 5.7075,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0082125,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.159000Z",
"spacegroup": 12
},
{
"id": "mp-1233438",
"created_at": "2022-09-04T14:39:30.397995Z",
"structure_string": "Yb4 Mg1 Ru4 O14\n1.0\n6.368532 0.003459 3.684268\n2.126609 6.008216 3.683389\n0.006222 0.003326 7.357759\nYb Mg Ru O\n4 1 4 14\ndirect\n0.500162 0.000096 0.500185 Yb\n0.999889 0.499887 0.500365 Yb\n0.500353 0.499897 0.999885 Yb\n0.500152 0.499575 0.500164 Yb\n0.123641 0.125825 0.123615 Mg\n0.991384 0.525912 0.991399 Ru\n0.524486 0.991891 0.991965 Ru\n0.991982 0.991918 0.524429 Ru\n0.991185 0.991451 0.991201 Ru\n0.624563 0.625191 0.624556 O\n0.375224 0.375005 0.375203 O\n0.324946 0.925241 0.924368 O\n0.072186 0.678488 0.677921 O\n0.923976 0.325946 0.923959 O\n0.924398 0.925246 0.324937 O\n0.324617 0.325142 0.924730 O\n0.323936 0.925519 0.323953 O\n0.924753 0.325119 0.324608 O\n0.677893 0.678485 0.072212 O\n0.072621 0.071885 0.677325 O\n0.677298 0.071885 0.072646 O\n0.678568 0.072205 0.678584 O\n0.072158 0.677822 0.072158 O\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Yb",
"Mg",
"Ru",
"O"
],
"chemical_system": "Mg-O-Ru-Yb",
"density": 7.938382846564225,
"density_atomic": 0.0817661507303289,
"volume": 281.2899934088347,
"volume_molar": 7.365077976902063,
"formula_full": "Yb4 Mg1 Ru4 O14",
"formula_reduced": "Yb4Mg(Ru2O7)2",
"formula_anonymous": "AB4C4D14",
"energy": -165.93006182,
"energy_per_atom": -7.214350513913043,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.31206182,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.2104554,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.688000Z",
"spacegroup": 216
}
]
}