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{
"id": "mp-6383",
"created_at": "2022-09-04T14:40:27.265784Z",
"structure_string": "Ba4 Be8 Si8 O28\n1.0\n4.736541 0.000000 0.000000\n0.000000 9.919036 0.000000\n0.000000 0.000000 11.850518\nBa Be Si O\n4 8 8 28\ndirect\n0.749132 0.151088 0.750000 Ba\n0.250868 0.848912 0.250000 Ba\n0.750868 0.651088 0.750000 Ba\n0.249132 0.348912 0.250000 Ba\n0.207065 0.663102 0.500277 Be\n0.707065 0.836898 0.000277 Be\n0.792935 0.336898 0.000277 Be\n0.707065 0.836898 0.499723 Be\n0.292935 0.163102 0.999723 Be\n0.207065 0.663102 0.999723 Be\n0.792935 0.336898 0.499723 Be\n0.292935 0.163102 0.500277 Be\n0.704385 0.589113 0.121621 Si\n0.295615 0.410887 0.878379 Si\n0.204385 0.910887 0.621621 Si\n0.795615 0.089113 0.378379 Si\n0.295615 0.410887 0.621621 Si\n0.204385 0.910887 0.878379 Si\n0.795615 0.089113 0.121621 Si\n0.704385 0.589113 0.378379 Si\n0.634298 0.189288 0.468498 O\n0.284757 0.069555 0.612600 O\n0.365702 0.810712 0.968498 O\n0.865702 0.689288 0.468498 O\n0.634298 0.189288 0.031502 O\n0.215243 0.569555 0.612600 O\n0.135671 0.111010 0.112315 O\n0.715243 0.930445 0.387400 O\n0.699497 0.143241 0.250000 O\n0.284757 0.069555 0.887400 O\n0.784757 0.430445 0.112600 O\n0.364329 0.611010 0.387685 O\n0.300503 0.856759 0.750000 O\n0.134298 0.310712 0.968498 O\n0.635671 0.388990 0.612315 O\n0.784757 0.430445 0.387400 O\n0.135671 0.111010 0.387685 O\n0.215243 0.569555 0.887400 O\n0.800503 0.643241 0.250000 O\n0.715243 0.930445 0.112600 O\n0.364329 0.611010 0.112315 O\n0.865702 0.689288 0.031502 O\n0.199497 0.356759 0.750000 O\n0.864329 0.888990 0.612315 O\n0.635671 0.388990 0.887685 O\n0.365702 0.810712 0.531502 O\n0.864329 0.888990 0.887685 O\n0.134298 0.310712 0.531502 O\n",
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"volume_molar": 6.985182651810448,
"formula_full": "Ba4 Be8 Si8 O28",
"formula_reduced": "BaBe2Si2O7",
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"spacegroup": 62
},
{
"id": "mp-1018658",
"created_at": "2022-09-04T14:40:55.668925Z",
"structure_string": "Ca2 Co2 Si2\n1.0\n3.949252 0.000000 0.000000\n0.000000 3.949252 0.000000\n0.000000 0.000000 7.125773\nCa Co Si\n2 2 2\ndirect\n0.000000 0.500000 0.322931 Ca\n0.500000 0.000000 0.677069 Ca\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.832936 Si\n0.500000 0.000000 0.167064 Si\n",
"nsites": 6,
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"elements": [
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],
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"density": 3.7979712574730553,
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"volume": 111.1377696015869,
"volume_molar": 11.154788204886758,
"formula_full": "Ca2 Co2 Si2",
"formula_reduced": "CaCoSi",
"formula_anonymous": "ABC",
"energy": -32.131097739999994,
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"updated_at": "2021-11-28T01:34:57.666000Z",
"spacegroup": 129
},
{
"id": "mp-754150",
"created_at": "2022-09-04T14:40:26.220861Z",
"structure_string": "La6 Ga2 O12\n1.0\n4.735067 -5.940906 0.000000\n4.735067 5.940906 0.000000\n0.000000 0.000000 5.707205\nLa Ga O\n6 2 12\ndirect\n0.086534 0.300326 0.467150 La\n0.300326 0.086534 0.967150 La\n0.604302 0.395698 0.427097 La\n0.395698 0.604302 0.927097 La\n0.699674 0.913466 0.467150 La\n0.913466 0.699674 0.967150 La\n0.806358 0.193642 0.004362 Ga\n0.193642 0.806358 0.504362 Ga\n0.326458 0.354084 0.199631 O\n0.354084 0.326458 0.699631 O\n0.110701 0.585703 0.669918 O\n0.585703 0.110701 0.169918 O\n0.953818 0.046182 0.128813 O\n0.785180 0.214820 0.680277 O\n0.214820 0.785180 0.180277 O\n0.046182 0.953818 0.628813 O\n0.414297 0.889299 0.669918 O\n0.889299 0.414297 0.169918 O\n0.645916 0.673542 0.199631 O\n0.673542 0.645916 0.699631 O\n",
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"elements": [
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],
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"volume": 321.0940644103724,
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"formula_full": "La6 Ga2 O12",
"formula_reduced": "La3GaO6",
"formula_anonymous": "AB3C6",
"energy": -165.47853331,
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"updated_at": "2021-11-28T01:34:57.665000Z",
"spacegroup": 36
},
{
"id": "mp-755860",
"created_at": "2022-09-04T14:41:02.377268Z",
"structure_string": "Li4 Cr3 Sn3 Sb2 O16\n1.0\n3.113322 5.354265 0.000000\n-3.113322 5.354265 0.000000\n0.000000 0.090114 10.129591\nLi Cr Sn Sb O\n4 3 3 2 16\ndirect\n0.330628 0.330628 0.109777 Li\n0.007987 0.007987 0.008894 Li\n0.006951 0.006951 0.500989 Li\n0.666184 0.666184 0.602152 Li\n0.169360 0.169360 0.784655 Cr\n0.830611 0.337722 0.284245 Cr\n0.337722 0.830611 0.284245 Cr\n0.663677 0.168391 0.784268 Sn\n0.168391 0.663677 0.784268 Sn\n0.832150 0.832150 0.284913 Sn\n0.326456 0.326456 0.497725 Sb\n0.659534 0.659534 0.016389 Sb\n0.691742 0.157303 0.398547 O\n0.488354 0.488354 0.666423 O\n0.329852 0.329852 0.894844 O\n0.004940 0.004940 0.682988 O\n0.004065 0.004065 0.188639 O\n0.157303 0.691742 0.398547 O\n0.480801 0.028993 0.669604 O\n0.028993 0.480801 0.669604 O\n0.845981 0.845981 0.903428 O\n0.155489 0.155489 0.391317 O\n0.965249 0.512112 0.164173 O\n0.512112 0.965249 0.164173 O\n0.663274 0.663274 0.389461 O\n0.850425 0.305778 0.898258 O\n0.515825 0.515825 0.171328 O\n0.305778 0.850425 0.898258 O\n",
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"elements": [
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"Cr",
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],
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"density": 5.110730157977591,
"density_atomic": 0.08291101327091449,
"volume": 337.71146793863284,
"volume_molar": 7.263378557830978,
"formula_full": "Li4 Cr3 Sn3 Sb2 O16",
"formula_reduced": "Li4Cr3Sn3(SbO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -195.9124476,
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"spacegroup": 8
},
{
"id": "mp-5224",
"created_at": "2022-09-04T14:40:36.508713Z",
"structure_string": "Ba6 Si12 O30\n1.0\n2.365444 11.758046 0.000000\n-2.365444 11.758046 0.000000\n0.000000 1.771225 13.707727\nBa Si O\n6 12 30\ndirect\n0.383076 0.289837 0.435393 Ba\n0.710163 0.616924 0.064607 Ba\n0.616924 0.710163 0.564607 Ba\n0.289837 0.383076 0.935393 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.377304 0.147967 0.179607 Si\n0.852033 0.622696 0.320393 Si\n0.622696 0.852033 0.820393 Si\n0.147967 0.377304 0.679607 Si\n0.482036 0.313324 0.150430 Si\n0.686676 0.517964 0.349570 Si\n0.517964 0.686676 0.849570 Si\n0.313324 0.482036 0.650430 Si\n0.035385 0.831377 0.270734 Si\n0.168623 0.964615 0.229266 Si\n0.964615 0.168623 0.729266 Si\n0.831377 0.035385 0.770734 Si\n0.188454 0.335994 0.280569 O\n0.664006 0.811546 0.219431 O\n0.811546 0.664006 0.719431 O\n0.335994 0.188454 0.780569 O\n0.232497 0.225390 0.094037 O\n0.774610 0.767503 0.405963 O\n0.767503 0.774610 0.905963 O\n0.225390 0.232497 0.594037 O\n0.492962 0.168719 0.135258 O\n0.831281 0.507038 0.364742 O\n0.507038 0.831281 0.864742 O\n0.168719 0.492962 0.635258 O\n0.397104 0.462572 0.049959 O\n0.537428 0.602896 0.450041 O\n0.602896 0.537428 0.950041 O\n0.462572 0.397104 0.549959 O\n0.807519 0.050230 0.179893 O\n0.949770 0.192481 0.320107 O\n0.782503 0.217497 0.750000 O\n0.217497 0.782503 0.250000 O\n0.923516 0.903704 0.878386 O\n0.096296 0.076484 0.621614 O\n0.076484 0.096296 0.121614 O\n0.903704 0.923516 0.378386 O\n0.514567 0.272477 0.748077 O\n0.727523 0.485433 0.751923 O\n0.485434 0.727523 0.251923 O\n0.272477 0.514566 0.248077 O\n0.050230 0.807519 0.679893 O\n0.192481 0.949770 0.820107 O\n",
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"elements": [
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],
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"volume": 762.5060046225645,
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"formula_full": "Ba6 Si12 O30",
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"formula_anonymous": "AB2C5",
"energy": -386.21146658,
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"spacegroup": 15
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{
"id": "mp-1216087",
"created_at": "2022-09-04T14:40:55.016071Z",
"structure_string": "Yb2 Ti12 Cu9 O36\n1.0\n-3.720514 -3.720514 3.720514\n0.000000 -7.427489 -7.427489\n7.427489 0.000000 7.427489\nYb Ti Cu O\n2 12 9 36\ndirect\n0.001202 0.000000 0.000000 Yb\n0.665465 0.666667 0.333333 Yb\n0.169861 0.655969 0.826279 Ti\n0.833333 0.333333 0.166667 Ti\n0.496806 0.010698 0.507054 Ti\n0.833333 0.333333 0.666667 Ti\n0.492479 0.000000 0.000000 Ti\n0.174188 0.666667 0.333333 Ti\n0.169861 0.170311 0.344031 Ti\n0.833333 0.833333 0.666667 Ti\n0.496806 0.496356 0.989302 Ti\n0.496806 0.492946 0.503644 Ti\n0.169861 0.173721 0.829689 Ti\n0.833333 0.833333 0.166667 Ti\n0.671794 0.670557 0.835193 Cu\n0.333333 0.333333 0.166667 Cu\n0.994873 0.996110 0.498140 Cu\n0.994873 0.501860 0.497970 Cu\n0.671794 0.164807 0.835363 Cu\n0.333333 0.833333 0.166667 Cu\n0.671794 0.164637 0.329443 Cu\n0.333333 0.833333 0.666667 Cu\n0.994873 0.502030 0.003890 Cu\n0.242220 0.063662 0.621276 O\n0.917155 0.741230 0.957922 O\n0.580585 0.406032 0.290874 O\n0.347726 0.522878 0.174315 O\n0.003371 0.183185 0.501858 O\n0.683984 0.857502 0.841659 O\n0.982683 0.809165 0.491674 O\n0.663295 0.483481 0.831476 O\n0.318941 0.143789 0.159018 O\n0.086081 0.260634 0.042460 O\n0.749512 0.925437 0.375411 O\n0.424447 0.603005 0.712057 O\n0.424447 0.287943 0.890947 O\n0.086081 0.957540 0.218175 O\n0.749512 0.624589 0.550026 O\n0.663295 0.168524 0.652006 O\n0.318941 0.840982 0.984772 O\n0.982683 0.508326 0.317490 O\n0.683984 0.158341 0.015843 O\n0.347726 0.825685 0.348561 O\n0.003371 0.498142 0.681328 O\n0.917155 0.042078 0.783307 O\n0.580585 0.709126 0.115159 O\n0.242220 0.378724 0.442386 O\n0.003371 0.318672 0.816815 O\n0.683984 0.984157 0.142498 O\n0.347726 0.651439 0.477122 O\n0.580585 0.884841 0.593968 O\n0.242220 0.557614 0.936338 O\n0.917155 0.216693 0.258770 O\n0.749512 0.449974 0.074563 O\n0.424447 0.109053 0.396995 O\n0.086081 0.781825 0.739366 O\n0.318941 0.015228 0.856211 O\n0.982683 0.682510 0.190835 O\n0.663295 0.347994 0.516519 O\n",
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"spacegroup": 147
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{
"id": "mp-25959",
"created_at": "2022-09-04T14:41:00.923225Z",
"structure_string": "Li2 Bi2 P8 O24\n1.0\n6.059021 8.852207 0.000000\n-6.059021 8.852207 0.000000\n0.000000 1.387977 5.122012\nLi Bi P O\n2 2 8 24\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.648552 0.648552 0.310030 Bi\n0.351448 0.351448 0.689970 Bi\n0.301369 0.064648 0.537593 P\n0.607975 0.223763 0.164465 P\n0.392025 0.776237 0.835535 P\n0.776237 0.392025 0.835535 P\n0.698631 0.935352 0.462407 P\n0.223763 0.607975 0.164465 P\n0.064648 0.301369 0.537593 P\n0.935352 0.698631 0.462407 P\n0.130051 0.378192 0.651497 O\n0.338671 0.050558 0.257508 O\n0.266747 0.733253 0.000000 O\n0.733253 0.266747 0.000000 O\n0.661329 0.949442 0.742492 O\n0.949442 0.661329 0.742492 O\n0.217509 0.517686 0.989335 O\n0.517686 0.217509 0.989335 O\n0.304893 0.925106 0.723952 O\n0.925106 0.304893 0.723952 O\n0.456803 0.689083 0.622677 O\n0.689083 0.456803 0.622677 O\n0.858338 0.858338 0.388725 O\n0.621808 0.869949 0.348503 O\n0.782491 0.482314 0.010665 O\n0.378192 0.130051 0.651497 O\n0.869949 0.621808 0.348503 O\n0.141662 0.141662 0.611275 O\n0.310917 0.543197 0.377323 O\n0.543197 0.310917 0.377323 O\n0.074894 0.695107 0.276048 O\n0.695107 0.074894 0.276048 O\n0.482314 0.782491 0.010665 O\n0.050558 0.338671 0.257508 O\n",
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"formula_full": "Li2 Bi2 P8 O24",
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{
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