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{
"id": "mp-1020118",
"created_at": "2022-09-04T14:41:46.493397Z",
"structure_string": "Mg16 Si16 O48\n1.0\n5.129915 0.000000 0.000000\n0.000000 8.952562 0.000000\n0.000000 0.000000 18.534110\nMg Si O\n16 16 48\ndirect\n0.101014 0.596687 0.875520 Mg\n0.898986 0.403313 0.375520 Mg\n0.398986 0.596687 0.375520 Mg\n0.601014 0.403313 0.875520 Mg\n0.102073 0.230769 0.876406 Mg\n0.897927 0.769231 0.376406 Mg\n0.397927 0.230769 0.376406 Mg\n0.602073 0.769231 0.876406 Mg\n0.806213 0.902118 0.125723 Mg\n0.193787 0.097882 0.625723 Mg\n0.693787 0.902118 0.625723 Mg\n0.306213 0.097882 0.125723 Mg\n0.304354 0.734879 0.120926 Mg\n0.695646 0.265121 0.620926 Mg\n0.195646 0.734879 0.620926 Mg\n0.804354 0.265121 0.120926 Mg\n0.972087 0.409780 0.728572 Si\n0.027913 0.590220 0.228572 Si\n0.527913 0.409780 0.228572 Si\n0.472087 0.590220 0.728572 Si\n0.032097 0.908781 0.772791 Si\n0.967903 0.091219 0.272791 Si\n0.467903 0.908781 0.272791 Si\n0.532097 0.091219 0.772791 Si\n0.243628 0.411480 0.525515 Si\n0.756372 0.588520 0.025515 Si\n0.256372 0.411480 0.025515 Si\n0.743628 0.588520 0.525515 Si\n0.852637 0.088963 0.474640 Si\n0.147363 0.911037 0.974640 Si\n0.647363 0.088963 0.974640 Si\n0.352637 0.911037 0.474640 Si\n0.953401 0.410190 0.816557 O\n0.046599 0.589811 0.316557 O\n0.546599 0.410190 0.316557 O\n0.453401 0.589811 0.816557 O\n0.012798 0.255422 0.686662 O\n0.987202 0.744578 0.186662 O\n0.487202 0.255422 0.186662 O\n0.512798 0.744578 0.686662 O\n0.176264 0.539947 0.698026 O\n0.823736 0.460053 0.198026 O\n0.323736 0.539947 0.198026 O\n0.676264 0.460053 0.698026 O\n0.030805 0.908330 0.684391 O\n0.969195 0.091670 0.184391 O\n0.469195 0.908330 0.184391 O\n0.530805 0.091670 0.684391 O\n0.925335 0.760982 0.812672 O\n0.074665 0.239018 0.312672 O\n0.574665 0.760982 0.312672 O\n0.425335 0.239018 0.812672 O\n0.836225 0.049718 0.800897 O\n0.163775 0.950282 0.300897 O\n0.663775 0.049718 0.300897 O\n0.336225 0.950282 0.800897 O\n0.239125 0.408674 0.437247 O\n0.760875 0.591326 0.937247 O\n0.260875 0.408674 0.937247 O\n0.739125 0.591326 0.437247 O\n0.360991 0.267674 0.565917 O\n0.639009 0.732326 0.065917 O\n0.139009 0.267674 0.065917 O\n0.860991 0.732326 0.565917 O\n0.932852 0.443341 0.552403 O\n0.067148 0.556659 0.052403 O\n0.567148 0.443341 0.052403 O\n0.432852 0.556659 0.552403 O\n0.856997 0.090263 0.562885 O\n0.143003 0.909737 0.062885 O\n0.643003 0.090263 0.062885 O\n0.356997 0.909737 0.562885 O\n0.733760 0.232116 0.434326 O\n0.266240 0.767884 0.934326 O\n0.766240 0.232116 0.934326 O\n0.233760 0.767884 0.434326 O\n0.164538 0.057288 0.447924 O\n0.835462 0.942712 0.947924 O\n0.335462 0.057288 0.947924 O\n0.664538 0.942712 0.447924 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-O-Si",
"density": 3.133463698335612,
"density_atomic": 0.09398547577689698,
"volume": 851.1953505444209,
"volume_molar": 6.407522769045056,
"formula_full": "Mg16 Si16 O48",
"formula_reduced": "MgSiO3",
"formula_anonymous": "ABC3",
"energy": -607.39882879,
"energy_per_atom": -7.592485359875001,
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"energy_uncorrected": -574.42282879,
"band_gap": 4.5556,
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"is_magnetic": false,
"total_magnetization": 0.0001084,
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"updated_at": "2021-11-28T01:35:25.716000Z",
"spacegroup": 29
},
{
"id": "mp-772885",
"created_at": "2022-09-04T14:41:55.140359Z",
"structure_string": "Li12 Cr12 Ni8 O48\n1.0\n9.226558 0.000000 0.000000\n0.000000 8.782289 0.000000\n0.000000 8.481539 12.390816\nLi Cr Ni O\n12 12 8 48\ndirect\n0.912437 0.380443 0.697802 Li\n0.490290 0.719165 0.341544 Li\n0.229598 0.987519 0.178940 Li\n0.729598 0.012481 0.321060 Li\n0.412437 0.619557 0.802198 Li\n0.990290 0.280835 0.158456 Li\n0.009710 0.719165 0.841544 Li\n0.587563 0.380443 0.197802 Li\n0.270402 0.987519 0.678940 Li\n0.770402 0.012481 0.821060 Li\n0.509710 0.280835 0.658456 Li\n0.087563 0.619557 0.302198 Li\n0.752153 0.549711 0.491412 Cr\n0.617810 0.264917 0.852149 Cr\n0.887149 0.971135 0.145106 Cr\n0.117810 0.735083 0.647851 Cr\n0.387149 0.028865 0.354894 Cr\n0.252153 0.450289 0.008588 Cr\n0.747847 0.549711 0.991412 Cr\n0.612851 0.971135 0.645106 Cr\n0.882190 0.264917 0.352149 Cr\n0.112851 0.028865 0.854894 Cr\n0.382190 0.735083 0.147851 Cr\n0.247847 0.450289 0.508588 Cr\n0.969457 0.357066 0.886956 Ni\n0.469457 0.642934 0.613044 Ni\n0.031724 0.880105 0.382177 Ni\n0.531724 0.119895 0.117823 Ni\n0.468276 0.880105 0.882177 Ni\n0.968276 0.119895 0.617823 Ni\n0.530543 0.357066 0.386956 Ni\n0.030543 0.642934 0.113044 Ni\n0.122379 0.613185 0.443766 O\n0.116691 0.149749 0.906765 O\n0.334304 0.453547 0.605094 O\n0.422687 0.878506 0.194070 O\n0.632920 0.511967 0.585516 O\n0.805950 0.280448 0.832586 O\n0.585483 0.147244 0.983120 O\n0.011490 0.876343 0.245422 O\n0.726161 0.979664 0.193612 O\n0.824093 0.758853 0.434770 O\n0.528442 0.470955 0.772187 O\n0.028442 0.529045 0.727813 O\n0.943232 0.188111 0.055600 O\n0.443232 0.811889 0.444400 O\n0.324093 0.241147 0.065230 O\n0.226161 0.020336 0.306388 O\n0.085483 0.852756 0.516880 O\n0.511490 0.123657 0.254578 O\n0.305950 0.719552 0.667414 O\n0.132920 0.488033 0.914484 O\n0.834304 0.546453 0.894906 O\n0.616691 0.850251 0.593235 O\n0.922687 0.121494 0.305930 O\n0.622379 0.386815 0.056234 O\n0.377621 0.613185 0.943766 O\n0.077313 0.878506 0.694070 O\n0.383309 0.149749 0.406765 O\n0.165696 0.453547 0.105094 O\n0.867080 0.511967 0.085516 O\n0.694050 0.280448 0.332586 O\n0.488510 0.876343 0.745422 O\n0.914517 0.147244 0.483120 O\n0.773839 0.979664 0.693612 O\n0.675907 0.758853 0.934770 O\n0.556768 0.188111 0.555600 O\n0.056768 0.811889 0.944400 O\n0.971558 0.470955 0.272187 O\n0.471558 0.529045 0.227813 O\n0.175907 0.241147 0.565230 O\n0.273839 0.020336 0.806388 O\n0.988510 0.123657 0.754578 O\n0.414517 0.852756 0.016880 O\n0.194050 0.719552 0.167414 O\n0.367080 0.488033 0.414484 O\n0.577313 0.121494 0.805930 O\n0.665696 0.546453 0.394906 O\n0.883309 0.850251 0.093235 O\n0.877621 0.386815 0.556234 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Ni",
"O"
],
"chemical_system": "Cr-Li-Ni-O",
"density": 3.2163889861448953,
"density_atomic": 0.0796787731739609,
"volume": 1004.0315232431826,
"volume_molar": 7.558023950559572,
"formula_full": "Li12 Cr12 Ni8 O48",
"formula_reduced": "Li3Cr3(NiO6)2",
"formula_anonymous": "A2B3C3D12",
"energy": -564.70440713,
"energy_per_atom": -7.058805089125,
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"energy_uncorrected": -487.41240713,
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"updated_at": "2021-11-28T01:35:37.796000Z",
"spacegroup": 14
},
{
"id": "mp-706239",
"created_at": "2022-09-04T14:41:49.686349Z",
"structure_string": "Na4 Ca8 Mg8 V12 O48\n1.0\n-6.286631 6.286631 6.293984\n6.286631 -6.286631 6.293984\n6.286631 6.286631 -6.293984\nNa Ca Mg V O\n4 8 8 12 48\ndirect\n0.000000 0.500000 0.500000 Na\n0.250000 0.250000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.750000 0.750000 0.000000 Na\n0.125000 0.998074 0.373074 Ca\n0.001926 0.375000 0.126926 Ca\n0.501926 0.375000 0.626926 Ca\n0.125000 0.498074 0.873074 Ca\n0.248074 0.875000 0.873074 Ca\n0.625000 0.751926 0.626926 Ca\n0.748074 0.875000 0.373074 Ca\n0.625000 0.251926 0.126926 Ca\n0.875000 0.625000 0.250000 Mg\n0.875000 0.625000 0.750000 Mg\n0.375000 0.125000 0.750000 Mg\n0.375000 0.625000 0.750000 Mg\n0.375000 0.625000 0.250000 Mg\n0.375000 0.125000 0.250000 Mg\n0.875000 0.125000 0.250000 Mg\n0.875000 0.125000 0.750000 Mg\n0.000000 0.000000 0.000000 V\n0.999510 0.875000 0.624510 V\n0.250490 0.375000 0.375490 V\n0.125000 0.749510 0.124510 V\n0.125000 0.249510 0.624510 V\n0.250000 0.750000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.625000 0.500490 0.375490 V\n0.499510 0.875000 0.124510 V\n0.625000 0.000490 0.875490 V\n0.750490 0.375000 0.875490 V\n0.750000 0.250000 0.500000 V\n0.981595 0.742123 0.163137 O\n0.988409 0.138932 0.957848 O\n0.891567 0.331938 0.870160 O\n0.969439 0.011591 0.150523 O\n0.961778 0.831938 0.440371 O\n0.978593 0.108433 0.440371 O\n0.068458 0.328986 0.336863 O\n0.288222 0.228593 0.370160 O\n0.257877 0.421014 0.239472 O\n0.168062 0.608433 0.129840 O\n0.181542 0.018405 0.760528 O\n0.888932 0.431084 0.650523 O\n0.068916 0.611068 0.349477 O\n0.078986 0.242123 0.760528 O\n0.271407 0.211778 0.629840 O\n0.181084 0.030561 0.042152 O\n0.171014 0.431542 0.663137 O\n0.992123 0.731595 0.663137 O\n0.268405 0.931542 0.260528 O\n0.391567 0.521407 0.559629 O\n0.388932 0.738409 0.457848 O\n0.261591 0.719439 0.650523 O\n0.469439 0.318916 0.957848 O\n0.081938 0.711778 0.940371 O\n0.668062 0.538222 0.559629 O\n0.280561 0.931084 0.542152 O\n0.488409 0.530561 0.849477 O\n0.361068 0.511591 0.042152 O\n0.358433 0.728593 0.940371 O\n0.481595 0.318458 0.239472 O\n0.757877 0.518405 0.836863 O\n0.578986 0.818458 0.836863 O\n0.568916 0.219439 0.457848 O\n0.478593 0.038222 0.870160 O\n0.671014 0.007877 0.739472 O\n0.681084 0.638932 0.150523 O\n0.861068 0.818916 0.849477 O\n0.568458 0.231595 0.739472 O\n0.492123 0.828986 0.260528 O\n0.581938 0.641567 0.370160 O\n0.461778 0.021407 0.129840 O\n0.681542 0.921014 0.163137 O\n0.771407 0.141567 0.059629 O\n0.788222 0.418062 0.059629 O\n0.780561 0.238409 0.349477 O\n0.858433 0.918062 0.629840 O\n0.761591 0.111068 0.542152 O\n0.768405 0.507877 0.336863 O\n",
"nsites": 80,
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"elements": [
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"V",
"O"
],
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"density": 3.3149019421465438,
"density_atomic": 0.08040229059158366,
"volume": 994.9965282254561,
"volume_molar": 7.490011435856262,
"formula_full": "Na4 Ca8 Mg8 V12 O48",
"formula_reduced": "NaCa2Mg2V3O12",
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"energy": -608.92204858,
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"updated_at": "2021-11-28T01:35:28.289000Z",
"spacegroup": 142
},
{
"id": "mp-776394",
"created_at": "2022-09-04T14:41:46.655688Z",
"structure_string": "Sr8 Li32 Ni8 O32\n1.0\n5.169638 0.000000 0.000000\n0.000000 9.593206 0.000000\n0.000000 0.000000 17.878902\nSr Li Ni O\n8 32 8 32\ndirect\n0.237633 0.876426 0.517260 Sr\n0.262367 0.876426 0.017260 Sr\n0.737633 0.623574 0.517260 Sr\n0.762367 0.623574 0.017260 Sr\n0.237633 0.376426 0.982740 Sr\n0.262367 0.376426 0.482740 Sr\n0.762367 0.123574 0.482740 Sr\n0.737633 0.123574 0.982740 Sr\n0.692113 0.852569 0.407878 Li\n0.807887 0.852569 0.907878 Li\n0.593160 0.954066 0.282868 Li\n0.906840 0.954066 0.782868 Li\n0.007600 0.829732 0.319047 Li\n0.492400 0.829732 0.819047 Li\n0.226779 0.812138 0.190152 Li\n0.273221 0.812138 0.690152 Li\n0.726779 0.687862 0.190152 Li\n0.773221 0.687862 0.690152 Li\n0.507600 0.670268 0.319047 Li\n0.992400 0.670268 0.819047 Li\n0.093160 0.545934 0.282868 Li\n0.406840 0.545934 0.782868 Li\n0.307887 0.647431 0.907878 Li\n0.192113 0.647431 0.407878 Li\n0.692113 0.352569 0.092122 Li\n0.807887 0.352569 0.592122 Li\n0.593160 0.454066 0.217132 Li\n0.906840 0.454066 0.717132 Li\n0.007600 0.329732 0.180953 Li\n0.492400 0.329732 0.680953 Li\n0.273221 0.312138 0.809848 Li\n0.226779 0.312138 0.309848 Li\n0.726779 0.187862 0.309848 Li\n0.773221 0.187862 0.809848 Li\n0.992400 0.170268 0.680953 Li\n0.507600 0.170268 0.180953 Li\n0.406840 0.045934 0.717132 Li\n0.093160 0.045934 0.217132 Li\n0.307887 0.147431 0.592122 Li\n0.192113 0.147431 0.092122 Li\n0.734154 0.953783 0.127890 Ni\n0.765846 0.953783 0.627890 Ni\n0.234154 0.546217 0.127890 Ni\n0.265846 0.546217 0.627890 Ni\n0.734154 0.453783 0.372110 Ni\n0.765846 0.453783 0.872110 Ni\n0.234154 0.046217 0.372110 Ni\n0.265846 0.046217 0.872110 Ni\n0.354917 0.980781 0.140301 O\n0.145083 0.980781 0.640301 O\n0.762591 0.878147 0.021317 O\n0.737409 0.878147 0.521317 O\n0.877167 0.863782 0.217082 O\n0.622833 0.863782 0.717082 O\n0.346658 0.841491 0.369110 O\n0.153342 0.841491 0.869110 O\n0.846658 0.658509 0.369110 O\n0.653342 0.658509 0.869110 O\n0.377167 0.636218 0.217082 O\n0.122833 0.636218 0.717082 O\n0.237409 0.621853 0.521317 O\n0.262591 0.621853 0.021317 O\n0.854917 0.519219 0.140301 O\n0.645083 0.519219 0.640301 O\n0.354917 0.480781 0.359699 O\n0.145083 0.480781 0.859699 O\n0.737409 0.378147 0.978683 O\n0.762591 0.378147 0.478683 O\n0.877167 0.363782 0.282918 O\n0.622833 0.363782 0.782918 O\n0.346658 0.341491 0.130890 O\n0.153342 0.341491 0.630890 O\n0.653342 0.158509 0.630890 O\n0.846658 0.158509 0.130890 O\n0.377167 0.136218 0.282918 O\n0.122833 0.136218 0.782918 O\n0.262591 0.121853 0.478683 O\n0.237409 0.121853 0.978683 O\n0.854917 0.019219 0.359699 O\n0.645083 0.019219 0.859699 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
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"Li",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Sr",
"density": 3.566876973309884,
"density_atomic": 0.09022465699589623,
"volume": 886.6755792004698,
"volume_molar": 6.6746064329996955,
"formula_full": "Sr8 Li32 Ni8 O32",
"formula_reduced": "SrLi4NiO4",
"formula_anonymous": "ABC4D4",
"energy": -441.22121556,
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"updated_at": "2021-11-28T01:35:25.719000Z",
"spacegroup": 61
},
{
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{
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{
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{
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]
}