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{
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"results": [
{
"id": "mp-1213555",
"created_at": "2022-09-04T14:46:17.516543Z",
"structure_string": "Cu2 Sn2 O8 F12\n1.0\n8.879642 0.000000 0.000000\n0.000000 5.433440 0.000000\n0.000000 0.918451 7.077730\nCu Sn O F\n2 2 8 12\ndirect\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.874132 0.728315 0.574097 O\n0.125868 0.271685 0.425903 O\n0.374132 0.271685 0.925903 O\n0.625868 0.728315 0.074097 O\n0.155963 0.630869 0.612844 O\n0.844037 0.369131 0.387156 O\n0.655963 0.369131 0.887156 O\n0.344037 0.630869 0.112844 O\n0.352373 0.259591 0.570474 F\n0.647627 0.740409 0.429526 F\n0.852373 0.740409 0.929526 F\n0.147627 0.259591 0.070474 F\n0.158850 0.849646 0.853118 F\n0.841150 0.150354 0.146882 F\n0.658850 0.150354 0.646882 F\n0.341150 0.849646 0.353118 F\n0.451798 0.772306 0.732152 F\n0.548202 0.227694 0.267848 F\n0.951798 0.227694 0.767848 F\n0.048202 0.772306 0.232152 F\n",
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{
"id": "mp-1232303",
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"structure_string": "Rb2 Ni2 O4\n1.0\n0.000000 4.227996 4.227996\n4.227996 0.000000 4.227996\n4.227996 4.227996 0.000000\nRb Ni O\n2 2 4\ndirect\n0.500000 0.500000 0.500000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Ni\n0.250000 0.250000 0.250000 Ni\n0.125000 0.125000 0.125000 O\n0.625000 0.125000 0.125000 O\n0.125000 0.125000 0.625000 O\n0.125000 0.625000 0.125000 O\n",
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"volume": 151.1588916807899,
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"formula_full": "Rb2 Ni2 O4",
"formula_reduced": "RbNiO2",
"formula_anonymous": "ABC2",
"energy": -41.40173564,
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"updated_at": "2021-11-28T01:37:33.830000Z",
"spacegroup": 227
},
{
"id": "mp-1228467",
"created_at": "2022-09-04T14:46:17.538694Z",
"structure_string": "Al6 Fe2 Si4\n1.0\n-3.020895 3.020895 4.777570\n3.020895 -3.020895 4.777570\n3.020895 3.020895 -4.777570\nAl Fe Si\n6 2 4\ndirect\n0.498200 0.498200 0.000000 Al\n0.998200 0.998200 0.000000 Al\n0.484488 0.305090 0.500000 Al\n0.805090 0.984488 0.500000 Al\n0.984488 0.484488 0.179398 Al\n0.305090 0.805090 0.820602 Al\n0.755149 0.755149 0.000000 Fe\n0.255149 0.255149 0.000000 Fe\n0.501023 0.706050 0.500000 Si\n0.206050 0.001023 0.500000 Si\n0.001023 0.501023 0.794973 Si\n0.706050 0.206050 0.205027 Si\n",
"nsites": 12,
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"elements": [
"Al",
"Fe",
"Si"
],
"chemical_system": "Al-Fe-Si",
"density": 3.6745948204295598,
"density_atomic": 0.06880863380487102,
"volume": 174.39671937143603,
"volume_molar": 8.752013267808389,
"formula_full": "Al6 Fe2 Si4",
"formula_reduced": "Al3FeSi2",
"formula_anonymous": "AB2C3",
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"updated_at": "2021-11-28T01:37:34.155000Z",
"spacegroup": 108
},
{
"id": "mp-1195877",
"created_at": "2022-09-04T14:46:17.521422Z",
"structure_string": "B40 H52 Cl4\n1.0\n7.704437 0.000000 0.000000\n0.000000 11.424422 0.000000\n0.000000 5.576893 11.440810\nB H Cl\n40 52 4\ndirect\n0.844483 0.181262 0.145606 B\n0.344483 0.318738 0.854394 B\n0.155517 0.818738 0.854394 B\n0.655517 0.681262 0.145606 B\n0.974501 0.101656 0.272678 B\n0.474501 0.398344 0.727322 B\n0.025499 0.898344 0.727322 B\n0.525499 0.601656 0.272678 B\n0.758709 0.148454 0.285135 B\n0.258709 0.351546 0.714865 B\n0.241291 0.851546 0.714865 B\n0.741291 0.648454 0.285135 B\n0.617362 0.159588 0.170961 B\n0.117362 0.340412 0.829039 B\n0.382638 0.840412 0.829039 B\n0.882638 0.659588 0.170961 B\n0.967426 0.045587 0.160988 B\n0.467426 0.454413 0.839012 B\n0.032574 0.954413 0.839012 B\n0.532574 0.545587 0.160988 B\n0.984025 0.936807 0.313125 B\n0.484025 0.563193 0.686875 B\n0.015975 0.063193 0.686875 B\n0.515975 0.436807 0.313125 B\n0.829358 0.993993 0.384100 B\n0.329358 0.506007 0.615900 B\n0.170642 0.006007 0.615900 B\n0.670642 0.493993 0.384100 B\n0.593180 0.033077 0.316216 B\n0.093180 0.466923 0.683784 B\n0.406820 0.966923 0.683784 B\n0.906820 0.533077 0.316216 B\n0.553587 0.007264 0.189720 B\n0.053587 0.492736 0.810280 B\n0.446413 0.992736 0.810280 B\n0.946413 0.507264 0.189720 B\n0.731087 0.083963 0.094197 B\n0.231087 0.416037 0.905803 B\n0.268913 0.916037 0.905803 B\n0.768913 0.583963 0.094197 B\n0.894217 0.282975 0.071505 H\n0.394217 0.217025 0.928495 H\n0.105783 0.717025 0.928495 H\n0.605783 0.782975 0.071505 H\n0.096743 0.154517 0.290833 H\n0.596743 0.345483 0.709167 H\n0.903257 0.845483 0.709167 H\n0.403257 0.654517 0.290833 H\n0.738532 0.221958 0.328287 H\n0.238532 0.278042 0.671713 H\n0.261468 0.778042 0.671713 H\n0.761468 0.721958 0.328287 H\n0.521719 0.250547 0.125414 H\n0.021719 0.249453 0.874586 H\n0.478281 0.749453 0.874586 H\n0.978281 0.750547 0.125414 H\n0.083230 0.051244 0.096998 H\n0.583230 0.448756 0.903002 H\n0.916770 0.948756 0.903002 H\n0.416770 0.551244 0.096998 H\n0.841593 0.959621 0.486657 H\n0.341593 0.540379 0.513343 H\n0.158407 0.040379 0.513343 H\n0.658407 0.459621 0.486657 H\n0.478870 0.021871 0.383021 H\n0.978870 0.478129 0.616979 H\n0.521130 0.978129 0.616979 H\n0.021130 0.521871 0.383021 H\n0.422871 0.971195 0.163534 H\n0.922871 0.528805 0.836466 H\n0.577129 0.028805 0.836466 H\n0.077129 0.471195 0.163534 H\n0.716704 0.110493 0.993059 H\n0.216704 0.389507 0.006941 H\n0.283296 0.889507 0.006941 H\n0.783296 0.610493 0.993059 H\n0.928077 0.921453 0.217763 H\n0.428077 0.578547 0.782237 H\n0.071923 0.078547 0.782237 H\n0.571923 0.421453 0.217763 H\n0.830216 0.887515 0.369253 H\n0.330216 0.612485 0.630747 H\n0.169784 0.112485 0.630747 H\n0.669784 0.387515 0.369253 H\n0.585642 0.924805 0.301631 H\n0.085642 0.575195 0.698369 H\n0.414358 0.075195 0.698369 H\n0.914358 0.424805 0.301631 H\n0.683281 0.960000 0.148868 H\n0.183281 0.540000 0.851132 H\n0.316719 0.040000 0.851132 H\n0.816719 0.460000 0.148868 H\n0.148271 0.820165 0.382924 Cl\n0.648271 0.679835 0.617076 Cl\n0.851729 0.179835 0.617076 Cl\n0.351729 0.320165 0.382924 Cl\n",
"nsites": 96,
"nelements": 3,
"elements": [
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"H",
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],
"chemical_system": "B-Cl-H",
"density": 1.0333621149960186,
"density_atomic": 0.09533213398075807,
"volume": 1007.0056757501802,
"volume_molar": 6.317010339048442,
"formula_full": "B40 H52 Cl4",
"formula_reduced": "B10H13Cl",
"formula_anonymous": "AB10C13",
"energy": -475.55017519,
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"updated_at": "2021-11-28T01:37:27.431000Z",
"spacegroup": 14
},
{
"id": "mp-775311",
"created_at": "2022-09-04T14:46:17.530533Z",
"structure_string": "Li4 Cu4 Sb4 O16\n1.0\n6.157304 0.000000 0.000000\n0.000000 6.157304 0.000000\n0.000000 0.000000 8.454024\nLi Cu Sb O\n4 4 4 16\ndirect\n0.500000 0.711320 0.000000 Li\n0.500000 0.288680 0.500000 Li\n0.711320 0.500000 0.250000 Li\n0.288680 0.500000 0.750000 Li\n0.749429 0.749429 0.625000 Cu\n0.749429 0.250571 0.875000 Cu\n0.250571 0.749429 0.375000 Cu\n0.250571 0.250571 0.125000 Cu\n0.726831 0.000000 0.250000 Sb\n0.000000 0.726831 0.000000 Sb\n0.000000 0.273169 0.500000 Sb\n0.273169 0.000000 0.750000 Sb\n0.516920 0.761227 0.255288 O\n0.516920 0.238773 0.244712 O\n0.761227 0.516920 0.994712 O\n0.761227 0.483080 0.505288 O\n0.764599 0.971381 0.010379 O\n0.764599 0.028619 0.489621 O\n0.971381 0.764599 0.239621 O\n0.971381 0.235401 0.260379 O\n0.028619 0.764599 0.760379 O\n0.028619 0.235401 0.739621 O\n0.235401 0.028619 0.510379 O\n0.235401 0.971381 0.989621 O\n0.238773 0.516920 0.005288 O\n0.238773 0.483080 0.494712 O\n0.483080 0.761227 0.744712 O\n0.483080 0.238773 0.755288 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 5.310301041189522,
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"volume": 320.51227650173007,
"volume_molar": 6.893464444290926,
"formula_full": "Li4 Cu4 Sb4 O16",
"formula_reduced": "LiCuSbO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 95
},
{
"id": "mp-772498",
"created_at": "2022-09-04T14:46:17.541613Z",
"structure_string": "Na6 Li6 Mn4 P4 C4 O28\n1.0\n6.792165 0.000000 0.000000\n0.035216 8.759144 0.000000\n0.005585 0.297216 10.255728\nNa Li Mn P C O\n6 6 4 4 4 28\ndirect\n0.744141 0.915795 0.124226 Na\n0.002382 0.748451 0.373058 Na\n0.998949 0.746258 0.873647 Na\n0.500732 0.747222 0.872911 Na\n0.499215 0.249919 0.126219 Na\n0.499386 0.252779 0.626225 Na\n0.759981 0.910514 0.624184 Li\n0.542636 0.716172 0.394163 Li\n0.038669 0.278601 0.109762 Li\n0.024208 0.272535 0.615927 Li\n0.240819 0.094747 0.373604 Li\n0.230373 0.098691 0.872456 Li\n0.254196 0.638603 0.115645 Mn\n0.252333 0.642914 0.609178 Mn\n0.758112 0.348140 0.388106 Mn\n0.755325 0.357145 0.890015 Mn\n0.753536 0.582659 0.148105 P\n0.755774 0.590630 0.641435 P\n0.253182 0.404715 0.357852 P\n0.247560 0.406690 0.857201 P\n0.237392 0.957283 0.134934 C\n0.236506 0.957761 0.635128 C\n0.735323 0.038148 0.373920 C\n0.753183 0.061231 0.851625 C\n0.714718 0.894313 0.351614 O\n0.749442 0.917908 0.822676 O\n0.244461 0.928624 0.011087 O\n0.236220 0.927208 0.512538 O\n0.252330 0.846161 0.221776 O\n0.254448 0.846662 0.722967 O\n0.935321 0.682159 0.110557 O\n0.569750 0.668541 0.093480 O\n0.934153 0.693378 0.601914 O\n0.570391 0.681286 0.592427 O\n0.737295 0.569165 0.300345 O\n0.269778 0.569621 0.410377 O\n0.748170 0.572563 0.793200 O\n0.249941 0.567958 0.916005 O\n0.771934 0.417851 0.095161 O\n0.228137 0.419755 0.206310 O\n0.767186 0.428842 0.583967 O\n0.222761 0.426571 0.705948 O\n0.437371 0.304946 0.390383 O\n0.076492 0.313425 0.417108 O\n0.436873 0.312692 0.888342 O\n0.076327 0.307191 0.914264 O\n0.750750 0.136072 0.275388 O\n0.768398 0.164826 0.758328 O\n0.744037 0.087041 0.492145 O\n0.742357 0.104515 0.971382 O\n0.216960 0.096185 0.175273 O\n0.220091 0.096938 0.675512 O\n",
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],
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"density": 2.7739381400489855,
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"volume_molar": 7.06616780262507,
"formula_full": "Na6 Li6 Mn4 P4 C4 O28",
"formula_reduced": "Na3Li3Mn2P2(CO7)2",
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"energy": -377.31558938,
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{
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"created_at": "2022-09-04T14:46:17.548117Z",
"structure_string": "Ca8 Mn4 O14\n1.0\n5.422121 0.000160 0.000002\n2.711239 6.167016 0.000001\n0.000004 0.000000 10.101071\nCa Mn O\n8 4 14\ndirect\n0.054666 0.304400 0.125158 Ca\n0.858994 0.695614 0.374822 Ca\n0.445335 0.695600 0.625158 Ca\n0.641005 0.304386 0.874822 Ca\n0.359036 0.695604 0.125167 Ca\n0.554632 0.304393 0.374830 Ca\n0.140965 0.304396 0.625166 Ca\n0.945366 0.695607 0.874830 Ca\n0.232298 0.000006 0.375334 Mn\n0.267703 0.999995 0.875326 Mn\n0.732297 0.000001 0.124698 Mn\n0.767703 0.000000 0.624694 Mn\n0.499984 0.000001 0.500003 O\n0.000017 0.999999 0.000003 O\n0.087357 0.000011 0.693031 O\n0.587405 0.000009 0.806973 O\n0.412644 0.999990 0.193031 O\n0.912593 0.999991 0.306974 O\n0.899755 0.677867 0.120219 O\n0.077509 0.322138 0.379779 O\n0.600246 0.322133 0.620218 O\n0.422491 0.677862 0.879778 O\n0.100262 0.322136 0.879777 O\n0.922470 0.677869 0.620216 O\n0.577531 0.322131 0.120217 O\n0.399738 0.677863 0.379778 O\n",
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],
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"formula_full": "Ca8 Mn4 O14",
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},
{
"id": "mp-8843",
"created_at": "2022-09-04T14:46:21.113242Z",
"structure_string": "Sr4 Si4 Pd4\n1.0\n6.569671 0.000000 0.000000\n0.000000 6.569671 0.000000\n0.000000 0.000000 6.569671\nSr Si Pd\n4 4 4\ndirect\n0.628504 0.371496 0.871496 Sr\n0.371496 0.871496 0.628504 Sr\n0.128504 0.128504 0.128504 Sr\n0.871496 0.628504 0.371496 Sr\n0.163056 0.336944 0.663056 Si\n0.663056 0.163056 0.336944 Si\n0.336944 0.663056 0.163056 Si\n0.836944 0.836944 0.836944 Si\n0.590146 0.909854 0.090146 Pd\n0.090146 0.590146 0.909854 Pd\n0.409854 0.409854 0.409854 Pd\n0.909854 0.090146 0.590146 Pd\n",
"nsites": 12,
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],
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"volume": 283.55079137709447,
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"formula_full": "Sr4 Si4 Pd4",
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