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{
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"results": [
{
"id": "mp-28530",
"created_at": "2022-09-04T14:41:52.395797Z",
"structure_string": "K2 Ta15 O32\n1.0\n12.273436 -3.936287 0.000000\n12.273436 3.936287 0.000000\n11.011006 0.000000 6.699950\nK Ta O\n2 15 32\ndirect\n0.859462 0.859462 0.859462 K\n0.140538 0.140538 0.140538 K\n0.500000 0.500000 0.500000 Ta\n0.298249 0.974521 0.429304 Ta\n0.429304 0.298249 0.974521 Ta\n0.974521 0.429304 0.298249 Ta\n0.701751 0.025479 0.570696 Ta\n0.570696 0.701751 0.025479 Ta\n0.025479 0.570696 0.701751 Ta\n0.185724 0.771254 0.946554 Ta\n0.946554 0.185724 0.771254 Ta\n0.771254 0.946554 0.185724 Ta\n0.814276 0.228746 0.053446 Ta\n0.053446 0.814276 0.228746 Ta\n0.228746 0.053446 0.814276 Ta\n0.637346 0.637346 0.637346 Ta\n0.362654 0.362654 0.362654 Ta\n0.324674 0.737573 0.534394 O\n0.534394 0.324674 0.737573 O\n0.737573 0.534394 0.324674 O\n0.675326 0.262427 0.465606 O\n0.465606 0.675326 0.262427 O\n0.262427 0.465606 0.675326 O\n0.032247 0.151277 0.445114 O\n0.445114 0.032247 0.151277 O\n0.151277 0.445114 0.032247 O\n0.967753 0.848723 0.554886 O\n0.554886 0.967753 0.848723 O\n0.848723 0.554886 0.967753 O\n0.263163 0.263163 0.263163 O\n0.736837 0.736837 0.736837 O\n0.140422 0.960252 0.700675 O\n0.700675 0.140422 0.960252 O\n0.960252 0.700675 0.140422 O\n0.169442 0.259612 0.570829 O\n0.259612 0.570829 0.169442 O\n0.570829 0.169442 0.259612 O\n0.830558 0.740388 0.429171 O\n0.740388 0.429171 0.830558 O\n0.429171 0.830558 0.740388 O\n0.457838 0.154759 0.571072 O\n0.154759 0.571072 0.457838 O\n0.571072 0.457838 0.154759 O\n0.542162 0.845241 0.428928 O\n0.845241 0.428928 0.542162 O\n0.428928 0.542162 0.845241 O\n0.039748 0.299325 0.859578 O\n0.299325 0.859578 0.039748 O\n0.859578 0.039748 0.299325 O\n",
"nsites": 49,
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"elements": [
"K",
"Ta",
"O"
],
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"density": 8.475916255242234,
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"volume": 647.3728408899116,
"volume_molar": 7.956266065388023,
"formula_full": "K2 Ta15 O32",
"formula_reduced": "K2Ta15O32",
"formula_anonymous": "A2B15C32",
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"updated_at": "2021-11-28T01:35:27.281000Z",
"spacegroup": 148
},
{
"id": "mp-1044158",
"created_at": "2022-09-04T14:46:06.789439Z",
"structure_string": "Ti13 Al4 Si2 Sb2 O28\n1.0\n11.970236 2.769119 0.000000\n-11.970236 2.769119 0.000000\n0.000000 1.676661 8.481852\nTi Al Si Sb O\n13 4 2 2 28\ndirect\n0.910628 0.639244 0.622742 Ti\n0.661639 0.818744 0.375188 Ti\n0.360756 0.089372 0.377258 Ti\n0.089372 0.360756 0.377258 Ti\n0.338361 0.181256 0.624812 Ti\n0.286729 0.713271 0.000000 Ti\n0.181256 0.338361 0.624812 Ti\n0.000000 0.000000 0.000000 Ti\n0.428135 0.571865 0.000000 Ti\n0.818744 0.661639 0.375188 Ti\n0.639244 0.910628 0.622742 Ti\n0.571865 0.428135 0.000000 Ti\n0.713271 0.286729 0.000000 Ti\n0.075561 0.515833 0.657750 Al\n0.484167 0.924439 0.342250 Al\n0.924439 0.484167 0.342250 Al\n0.515833 0.075561 0.657750 Al\n0.221564 0.221564 0.319970 Si\n0.778436 0.778436 0.680030 Si\n0.862178 0.137822 0.000000 Sb\n0.137822 0.862178 0.000000 Sb\n0.710591 0.027223 0.372039 O\n0.153612 0.592782 0.385587 O\n0.920671 0.920671 0.360646 O\n0.305391 0.305391 0.125160 O\n0.846388 0.407218 0.614413 O\n0.289409 0.972777 0.627961 O\n0.985393 0.536273 0.127390 O\n0.014607 0.463727 0.872610 O\n0.694609 0.694609 0.874840 O\n0.135740 0.277293 0.876606 O\n0.306033 0.415081 0.381522 O\n0.972777 0.289409 0.627961 O\n0.463727 0.014607 0.872610 O\n0.722707 0.864260 0.123394 O\n0.584919 0.693967 0.618478 O\n0.079329 0.079329 0.639354 O\n0.277293 0.135740 0.876606 O\n0.864260 0.722707 0.123394 O\n0.536273 0.985393 0.127390 O\n0.193078 0.471263 0.129406 O\n0.806922 0.528737 0.870594 O\n0.415081 0.306033 0.381522 O\n0.471263 0.193078 0.129406 O\n0.592782 0.153612 0.385587 O\n0.693967 0.584919 0.618478 O\n0.528737 0.806922 0.870594 O\n0.027223 0.710591 0.372039 O\n0.407218 0.846388 0.614413 O\n",
"nsites": 49,
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"elements": [
"Ti",
"Al",
"Si",
"Sb",
"O"
],
"chemical_system": "Al-O-Sb-Si-Ti",
"density": 4.364361445139221,
"density_atomic": 0.08714271003141794,
"volume": 562.2960312151621,
"volume_molar": 6.910664997483796,
"formula_full": "Ti13 Al4 Si2 Sb2 O28",
"formula_reduced": "Ti13Al4Si2(SbO14)2",
"formula_anonymous": "A2B2C4D13E28",
"energy": -412.25334738,
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"updated_at": "2021-11-28T01:37:17.084000Z",
"spacegroup": 12
},
{
"id": "mp-30707",
"created_at": "2022-09-04T14:46:06.083536Z",
"structure_string": "Zn36 Ga5 Ni8\n1.0\n8.870711 0.000000 0.000000\n0.000000 8.870711 0.000000\n0.000000 0.000000 8.870711\nZn Ga Ni\n36 5 8\ndirect\n0.312026 0.000000 0.000000 Zn\n0.687974 0.000000 0.000000 Zn\n0.000000 0.000000 0.312026 Zn\n0.000000 0.000000 0.687974 Zn\n0.000000 0.687974 0.000000 Zn\n0.000000 0.312026 0.000000 Zn\n0.861570 0.500000 0.500000 Zn\n0.138430 0.500000 0.500000 Zn\n0.500000 0.500000 0.861570 Zn\n0.500000 0.500000 0.138430 Zn\n0.500000 0.138430 0.500000 Zn\n0.500000 0.861570 0.500000 Zn\n0.294046 0.294046 0.054701 Zn\n0.705954 0.054701 0.705954 Zn\n0.705954 0.945299 0.294046 Zn\n0.945299 0.705954 0.294046 Zn\n0.054701 0.705954 0.705954 Zn\n0.294046 0.705954 0.945299 Zn\n0.705954 0.294046 0.945299 Zn\n0.054701 0.294046 0.294046 Zn\n0.294046 0.054701 0.294046 Zn\n0.945299 0.294046 0.705954 Zn\n0.294046 0.945299 0.705954 Zn\n0.705954 0.705954 0.054701 Zn\n0.820500 0.820500 0.539110 Zn\n0.179500 0.539110 0.179500 Zn\n0.179500 0.460890 0.820500 Zn\n0.460890 0.179500 0.820500 Zn\n0.539110 0.179500 0.179500 Zn\n0.820500 0.179500 0.460890 Zn\n0.179500 0.820500 0.460890 Zn\n0.539110 0.820500 0.820500 Zn\n0.820500 0.539110 0.820500 Zn\n0.460890 0.820500 0.179500 Zn\n0.820500 0.460890 0.179500 Zn\n0.179500 0.179500 0.539110 Zn\n0.000000 0.000000 0.000000 Ga\n0.615391 0.615391 0.615391 Ga\n0.384609 0.615391 0.384609 Ga\n0.384609 0.384609 0.615391 Ga\n0.615391 0.384609 0.384609 Ga\n0.335480 0.335480 0.335480 Ni\n0.664520 0.335480 0.664520 Ni\n0.664520 0.664520 0.335480 Ni\n0.335480 0.664520 0.664520 Ni\n0.824708 0.824708 0.824708 Ni\n0.175292 0.824708 0.175292 Ni\n0.175292 0.175292 0.824708 Ni\n0.824708 0.175292 0.175292 Ni\n",
"nsites": 49,
"nelements": 3,
"elements": [
"Zn",
"Ga",
"Ni"
],
"chemical_system": "Ga-Ni-Zn",
"density": 7.5479376089157535,
"density_atomic": 0.07019736145817451,
"volume": 698.0319342799733,
"volume_molar": 8.578870537161363,
"formula_full": "Zn36 Ga5 Ni8",
"formula_reduced": "Zn36Ga5Ni8",
"formula_anonymous": "A5B8C36",
"energy": -114.38334962,
"energy_per_atom": -2.334354073877551,
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"updated_at": "2021-11-28T01:37:21.414000Z",
"spacegroup": 215
},
{
"id": "mp-1353589",
"created_at": "2022-09-04T14:41:30.833648Z",
"structure_string": "Y4 Ti13 Si2 Sb2 O28\n1.0\n11.976983 2.943911 0.000000\n-11.976983 2.943911 0.000000\n0.000000 2.857366 8.813485\nY Ti Si Sb O\n4 13 2 2 28\ndirect\n0.052111 0.454613 0.161733 Y\n0.545387 0.947889 0.838267 Y\n0.947889 0.545387 0.838267 Y\n0.454613 0.052111 0.161733 Y\n0.880812 0.611535 0.139082 Ti\n0.625081 0.747284 0.857527 Ti\n0.388465 0.119188 0.860918 Ti\n0.119188 0.388465 0.860918 Ti\n0.374919 0.252716 0.142473 Ti\n0.292138 0.707862 0.500000 Ti\n0.252716 0.374919 0.142473 Ti\n0.000000 0.000000 0.500000 Ti\n0.426155 0.573845 0.500000 Ti\n0.747284 0.625081 0.857527 Ti\n0.611535 0.880812 0.139082 Ti\n0.573845 0.426155 0.500000 Ti\n0.707862 0.292138 0.500000 Ti\n0.220343 0.220343 0.805631 Si\n0.779657 0.779657 0.194369 Si\n0.851958 0.148042 0.500000 Sb\n0.148042 0.851958 0.500000 Sb\n0.789441 0.037875 0.883734 O\n0.128182 0.547367 0.895616 O\n0.930439 0.930439 0.857251 O\n0.300183 0.300183 0.618586 O\n0.871818 0.452633 0.104384 O\n0.210559 0.962125 0.116266 O\n0.990469 0.540800 0.606720 O\n0.009531 0.459200 0.393280 O\n0.699817 0.699817 0.381414 O\n0.186438 0.303482 0.374901 O\n0.274049 0.382505 0.872500 O\n0.962125 0.210559 0.116266 O\n0.459200 0.009531 0.393280 O\n0.696518 0.813562 0.625099 O\n0.617495 0.725951 0.127500 O\n0.069561 0.069561 0.142749 O\n0.303482 0.186438 0.374901 O\n0.813562 0.696518 0.625099 O\n0.540800 0.990469 0.606720 O\n0.272817 0.551041 0.651939 O\n0.727183 0.448959 0.348061 O\n0.382505 0.274049 0.872500 O\n0.551041 0.272817 0.651939 O\n0.547367 0.128182 0.895616 O\n0.725951 0.617495 0.127500 O\n0.448959 0.727183 0.348061 O\n0.037875 0.789441 0.883734 O\n0.452633 0.871818 0.104384 O\n",
"nsites": 49,
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"elements": [
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"Ti",
"Si",
"Sb",
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],
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"density": 4.610325110456256,
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"volume": 621.5123670778827,
"volume_molar": 7.638438691068979,
"formula_full": "Y4 Ti13 Si2 Sb2 O28",
"formula_reduced": "Y4Ti13Si2(SbO14)2",
"formula_anonymous": "A2B2C4D13E28",
"energy": -428.29185774,
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"updated_at": "2021-11-28T01:35:23.657000Z",
"spacegroup": 12
},
{
"id": "mp-1176987",
"created_at": "2022-09-04T14:41:26.270453Z",
"structure_string": "Li9 Cr4 P4 C4 O28\n1.0\n8.178994 0.000000 0.000000\n-1.950229 7.994750 0.000000\n-2.564801 -3.379577 8.377331\nLi Cr P C O\n9 4 4 4 28\ndirect\n0.435180 0.679908 0.894605 Li\n0.939202 0.178762 0.896393 Li\n0.495325 0.961063 0.718903 Li\n0.001951 0.465623 0.718714 Li\n0.796584 0.739116 0.287169 Li\n0.279776 0.256199 0.271527 Li\n0.511277 0.032742 0.272643 Li\n0.559816 0.305939 0.092269 Li\n0.057830 0.808389 0.103637 Li\n0.061144 0.812042 0.674526 Cr\n0.560935 0.314585 0.674080 Cr\n0.937588 0.190886 0.325047 Cr\n0.432948 0.684365 0.325482 Cr\n0.799894 0.055601 0.580737 P\n0.303840 0.552453 0.581381 P\n0.696295 0.440122 0.417356 P\n0.198312 0.951676 0.413636 P\n0.752691 0.510143 0.952924 C\n0.265541 0.005385 0.971390 C\n0.736930 0.996904 0.046026 C\n0.240880 0.491874 0.043829 C\n0.125571 0.876436 0.950274 O\n0.609438 0.369865 0.917574 O\n0.620247 0.903971 0.908488 O\n0.792168 0.520136 0.829119 O\n0.122530 0.402696 0.905986 O\n0.297881 0.024031 0.847882 O\n0.913204 0.983977 0.689079 O\n0.427566 0.486136 0.691674 O\n0.706827 0.149315 0.688985 O\n0.214032 0.641869 0.692331 O\n0.848003 0.568469 0.572055 O\n0.916874 0.199837 0.537154 O\n0.419357 0.699226 0.538565 O\n0.347746 0.082368 0.574645 O\n0.656977 0.908595 0.420063 O\n0.550190 0.308809 0.451247 O\n0.048513 0.823421 0.436247 O\n0.169253 0.400558 0.424118 O\n0.602645 0.538290 0.316373 O\n0.760007 0.321973 0.297077 O\n0.283663 0.846731 0.301606 O\n0.111024 0.050266 0.308884 O\n0.721219 0.967534 0.174267 O\n0.841287 0.627245 0.092469 O\n0.231814 0.452616 0.168730 O\n0.374729 0.119426 0.114588 O\n0.382221 0.634683 0.079978 O\n0.882232 0.132937 0.079380 O\n",
"nsites": 49,
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"elements": [
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"Cr",
"P",
"C",
"O"
],
"chemical_system": "C-Cr-Li-O-P",
"density": 2.699052504437065,
"density_atomic": 0.08945108802048776,
"volume": 547.7853996451905,
"volume_molar": 6.732328128441207,
"formula_full": "Li9 Cr4 P4 C4 O28",
"formula_reduced": "Li9Cr4P4(CO7)4",
"formula_anonymous": "A4B4C4D9E28",
"energy": -371.40937622,
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"updated_at": "2021-11-28T01:35:21.430000Z",
"spacegroup": 1
},
{
"id": "mp-580480",
"created_at": "2022-09-04T14:41:35.863163Z",
"structure_string": "Mn8 Zn14 Ga27\n1.0\n6.245823 -6.788229 0.000000\n6.245823 6.788229 0.000000\n-1.131914 0.000000 9.154733\nMn Zn Ga\n8 14 27\ndirect\n0.719371 0.095704 0.386183 Mn\n0.185520 0.185520 0.185520 Mn\n0.613817 0.280629 0.904296 Mn\n0.280629 0.904296 0.613817 Mn\n0.904296 0.613817 0.280629 Mn\n0.386183 0.719371 0.095704 Mn\n0.095704 0.386183 0.719371 Mn\n0.814480 0.814480 0.814480 Mn\n0.463387 0.230757 0.340286 Zn\n0.374773 0.734580 0.387115 Zn\n0.500000 0.500000 0.500000 Zn\n0.769243 0.659714 0.536613 Zn\n0.265420 0.612885 0.625227 Zn\n0.230757 0.340286 0.463387 Zn\n0.536613 0.769243 0.659714 Zn\n0.734580 0.387115 0.374773 Zn\n0.625227 0.265420 0.612885 Zn\n0.340286 0.463387 0.230757 Zn\n0.659714 0.536613 0.769243 Zn\n0.612885 0.625227 0.265420 Zn\n0.387115 0.374773 0.734580 Zn\n0.000000 0.000000 0.000000 Zn\n0.446571 0.086083 0.773901 Ga\n0.221642 0.043723 0.399170 Ga\n0.268363 0.947327 0.120168 Ga\n0.327967 0.823282 0.857723 Ga\n0.823282 0.857723 0.327967 Ga\n0.879832 0.731637 0.052673 Ga\n0.857723 0.327967 0.823282 Ga\n0.399170 0.221642 0.043723 Ga\n0.176718 0.142277 0.672033 Ga\n0.052673 0.879832 0.731637 Ga\n0.120168 0.268363 0.947327 Ga\n0.226099 0.553429 0.913917 Ga\n0.778358 0.956277 0.600830 Ga\n0.956277 0.600830 0.778358 Ga\n0.913917 0.226099 0.553429 Ga\n0.553429 0.913917 0.226099 Ga\n0.500000 0.000000 0.500000 Ga\n0.947327 0.120168 0.268363 Ga\n0.731637 0.052673 0.879832 Ga\n0.773901 0.446571 0.086083 Ga\n0.600830 0.778358 0.956277 Ga\n0.672033 0.176718 0.142277 Ga\n0.043723 0.399170 0.221642 Ga\n0.142277 0.672033 0.176718 Ga\n0.086083 0.773901 0.446571 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.500000 0.500000 Ga\n",
"nsites": 49,
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"elements": [
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"Zn",
"Ga"
],
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"density": 6.925812922507475,
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"volume": 776.2861459548003,
"volume_molar": 9.54062130811778,
"formula_full": "Mn8 Zn14 Ga27",
"formula_reduced": "Mn8Zn14Ga27",
"formula_anonymous": "A8B14C27",
"energy": -178.45628019,
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"updated_at": "2021-11-28T01:35:26.385000Z",
"spacegroup": 148
},
{
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