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{
"id": "mp-1026382",
"created_at": "2022-09-04T14:45:59.024718Z",
"structure_string": "K1 La1 Mg14\n1.0\n6.780278 0.000000 0.000000\n-3.390139 5.871893 -0.000000\n0.000000 0.000000 10.490037\nK La Mg\n1 1 14\ndirect\n0.166667 0.333333 0.125000 K\n0.166667 0.333333 0.625000 La\n0.170498 0.835249 0.125000 Mg\n0.173325 0.836662 0.625000 Mg\n0.664751 0.329502 0.125000 Mg\n0.663338 0.326675 0.625000 Mg\n0.664751 0.835249 0.125000 Mg\n0.663338 0.836662 0.625000 Mg\n0.339851 0.160149 0.377165 Mg\n0.339851 0.160149 0.872835 Mg\n0.339851 0.679704 0.377165 Mg\n0.339851 0.679704 0.872835 Mg\n0.820296 0.160149 0.377165 Mg\n0.820296 0.160149 0.872835 Mg\n0.833333 0.666667 0.376540 Mg\n0.833333 0.666667 0.873460 Mg\n",
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{
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"structure_string": "Y8 Si4 O20\n1.0\n6.955070 0.000000 0.000000\n0.000000 6.749247 0.000000\n0.000000 2.578338 8.772909\nY Si O\n8 4 20\ndirect\n0.640840 0.934972 0.877234 Y\n0.359160 0.065028 0.122766 Y\n0.140840 0.565028 0.122766 Y\n0.859160 0.434972 0.877234 Y\n0.125443 0.731876 0.472858 Y\n0.625443 0.768124 0.527142 Y\n0.374557 0.231876 0.472858 Y\n0.874557 0.268124 0.527142 Y\n0.412227 0.470957 0.799421 Si\n0.912227 0.029043 0.200579 Si\n0.587773 0.529043 0.200579 Si\n0.087773 0.970957 0.799421 Si\n0.881049 0.558753 0.613908 O\n0.135105 0.009948 0.615036 O\n0.573194 0.656988 0.792484 O\n0.721476 0.024722 0.101875 O\n0.118951 0.441247 0.386092 O\n0.048103 0.231418 0.126540 O\n0.381049 0.941247 0.386092 O\n0.426806 0.343012 0.207516 O\n0.221476 0.475278 0.898125 O\n0.278524 0.975278 0.898125 O\n0.548103 0.268582 0.873460 O\n0.926806 0.156988 0.792484 O\n0.618951 0.058753 0.613908 O\n0.951897 0.768582 0.873460 O\n0.073194 0.843012 0.207516 O\n0.364895 0.509948 0.615036 O\n0.635105 0.490052 0.384964 O\n0.778524 0.524722 0.101875 O\n0.864895 0.990052 0.384964 O\n0.451897 0.731418 0.126540 O\n",
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"density": 4.611200238321353,
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"volume": 411.813379145015,
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"formula_full": "Y8 Si4 O20",
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},
{
"id": "mp-1187713",
"created_at": "2022-09-04T14:46:23.648752Z",
"structure_string": "V1 Ga1 Os2\n1.0\n0.000000 3.032959 3.032959\n3.032959 0.000000 3.032959\n3.032959 3.032959 0.000000\nV Ga Os\n1 1 2\ndirect\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 Ga\n0.750000 0.750000 0.750000 Os\n0.250000 0.250000 0.250000 Os\n",
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"volume": 55.7994109286967,
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"formula_full": "V1 Ga1 Os2",
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"updated_at": "2021-11-28T01:37:36.371000Z",
"spacegroup": 225
},
{
"id": "mp-1094518",
"created_at": "2022-09-04T14:43:23.671067Z",
"structure_string": "Mg4 Sn2\n1.0\n1.633228 -8.091987 0.000000\n1.633228 8.091987 0.000000\n0.000000 0.000000 5.421090\nMg Sn\n4 2\ndirect\n0.110646 0.889354 0.250000 Mg\n0.776820 0.223180 0.250000 Mg\n0.223180 0.776820 0.750000 Mg\n0.889354 0.110646 0.750000 Mg\n0.443340 0.556660 0.250000 Sn\n0.556660 0.443340 0.750000 Sn\n",
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"formula_full": "Mg4 Sn2",
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"spacegroup": 63
},
{
"id": "mp-1267",
"created_at": "2022-09-04T14:47:26.972535Z",
"structure_string": "Na8 C8\n1.0\n-3.393488 3.393488 6.314720\n3.393488 -3.393488 6.314720\n3.393488 3.393488 -6.314720\nNa C\n8 8\ndirect\n0.125000 0.063819 0.438819 Na\n0.813819 0.875000 0.438819 Na\n0.436181 0.375000 0.561181 Na\n0.625000 0.686181 0.561181 Na\n0.625000 0.186181 0.061181 Na\n0.936181 0.375000 0.061181 Na\n0.313819 0.875000 0.938819 Na\n0.125000 0.563819 0.938819 Na\n0.565834 0.065834 0.631667 C\n0.815834 0.684166 0.000000 C\n0.684166 0.815834 0.000000 C\n0.434166 0.934166 0.368333 C\n0.184166 0.184166 0.868333 C\n0.934166 0.565834 0.500000 C\n0.065834 0.434166 0.500000 C\n0.315834 0.315834 0.131667 C\n",
"nsites": 16,
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"elements": [
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"density": 1.5984763920862972,
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"volume": 290.8752203110946,
"volume_molar": 10.948072001933891,
"formula_full": "Na8 C8",
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"formula_anonymous": "AB",
"energy": -80.70609887,
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},
{
"id": "mp-1038234",
"created_at": "2022-09-04T14:45:09.339140Z",
"structure_string": "K1 Mg30 Al1 O32\n1.0\n8.564522 0.000000 0.000000\n0.000000 8.564522 0.000000\n0.000000 0.000000 8.572669\nK Mg Al O\n1 30 1 32\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.250206 0.250206 0.000000 Mg\n0.250206 0.749794 0.000000 Mg\n0.749794 0.250206 0.000000 Mg\n0.749794 0.749794 0.000000 Mg\n0.251203 0.251203 0.500000 Mg\n0.251203 0.748797 0.500000 Mg\n0.748797 0.251203 0.500000 Mg\n0.748797 0.748797 0.500000 Mg\n0.000000 0.251461 0.250505 Mg\n0.000000 0.748539 0.250505 Mg\n0.500000 0.249831 0.251639 Mg\n0.500000 0.750169 0.251639 Mg\n0.000000 0.251461 0.749495 Mg\n0.000000 0.748539 0.749495 Mg\n0.500000 0.249831 0.748361 Mg\n0.500000 0.750169 0.748361 Mg\n0.251461 0.000000 0.250505 Mg\n0.249831 0.500000 0.251639 Mg\n0.748539 0.000000 0.250505 Mg\n0.750169 0.500000 0.251639 Mg\n0.251461 0.000000 0.749495 Mg\n0.249831 0.500000 0.748361 Mg\n0.748539 0.000000 0.749495 Mg\n0.750169 0.500000 0.748361 Mg\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.236355 O\n0.000000 0.500000 0.252161 O\n0.500000 0.000000 0.252161 O\n0.500000 0.500000 0.273404 O\n0.000000 0.000000 0.763645 O\n0.000000 0.500000 0.747839 O\n0.500000 0.000000 0.747839 O\n0.500000 0.500000 0.726596 O\n0.249624 0.249624 0.249321 O\n0.249624 0.750376 0.249321 O\n0.750376 0.249624 0.249321 O\n0.750376 0.750376 0.249321 O\n0.249624 0.249624 0.750679 O\n0.249624 0.750376 0.750679 O\n0.750376 0.249624 0.750679 O\n0.750376 0.750376 0.750679 O\n0.000000 0.230317 0.000000 O\n0.000000 0.769683 0.000000 O\n0.500000 0.224944 0.000000 O\n0.500000 0.775056 0.000000 O\n0.000000 0.246279 0.500000 O\n0.000000 0.753721 0.500000 O\n0.500000 0.244915 0.500000 O\n0.500000 0.755085 0.500000 O\n0.230317 0.000000 0.000000 O\n0.224944 0.500000 0.000000 O\n0.769683 0.000000 0.000000 O\n0.775056 0.500000 0.000000 O\n0.246279 0.000000 0.500000 O\n0.244915 0.500000 0.500000 O\n0.753721 0.000000 0.500000 O\n0.755085 0.500000 0.500000 O\n",
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"formula_full": "K1 Mg30 Al1 O32",
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"updated_at": "2021-11-28T01:36:52.603000Z",
"spacegroup": 123
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{
"id": "mp-1074562",
"created_at": "2022-09-04T14:46:05.043157Z",
"structure_string": "Mg8 Si6\n1.0\n7.469756 0.008575 1.297951\n2.909333 5.801992 -1.357947\n-0.008493 -0.000733 6.424147\nMg Si\n8 6\ndirect\n0.544641 0.830938 0.514608 Mg\n0.858508 0.155797 0.077112 Mg\n0.989308 0.598118 0.196233 Mg\n0.484115 0.324591 0.486877 Mg\n0.524145 0.586967 0.950431 Mg\n0.896083 0.044720 0.574720 Mg\n0.982175 0.611189 0.719518 Mg\n0.232333 0.100451 0.257786 Mg\n0.567897 0.140770 0.884472 Si\n0.240331 0.234587 0.830405 Si\n0.250001 0.690896 0.384451 Si\n0.816916 0.415221 0.465680 Si\n0.650777 0.900574 0.121853 Si\n0.212761 0.865204 0.785814 Si\n",
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"formula_full": "Mg8 Si6",
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{
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"created_at": "2022-09-04T14:41:30.797748Z",
"structure_string": "Ti4 O8\n1.0\n4.914440 0.000000 0.000000\n0.000000 4.854602 0.000000\n0.000000 0.894628 5.013620\nTi O\n4 8\ndirect\n0.556362 0.723144 0.715719 Ti\n0.056362 0.276856 0.784281 Ti\n0.443638 0.276856 0.284281 Ti\n0.943638 0.723144 0.215719 Ti\n0.258487 0.552347 0.961829 O\n0.758487 0.447653 0.538171 O\n0.741513 0.447653 0.038171 O\n0.241513 0.552347 0.461829 O\n0.677434 0.937072 0.352503 O\n0.177434 0.062928 0.147497 O\n0.322566 0.062928 0.647497 O\n0.822566 0.937072 0.852503 O\n",
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"formula_full": "Ti4 O8",
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{
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"created_at": "2022-09-04T14:40:31.468954Z",
"structure_string": "Sb2 S2 Cl18\n1.0\n7.134095 -5.627076 0.000000\n7.134095 5.627076 0.000000\n2.695691 0.000000 8.677128\nSb S Cl\n2 2 18\ndirect\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.707059 0.707059 0.707059 S\n0.292941 0.292941 0.292941 S\n0.028682 0.028682 0.724653 Cl\n0.971318 0.971318 0.275347 Cl\n0.971318 0.275347 0.971318 Cl\n0.724653 0.028682 0.028682 Cl\n0.028682 0.724653 0.028682 Cl\n0.275347 0.971318 0.971318 Cl\n0.371054 0.674649 0.674649 Cl\n0.325351 0.628946 0.325351 Cl\n0.628946 0.325351 0.325351 Cl\n0.674649 0.371054 0.674649 Cl\n0.325351 0.325351 0.628946 Cl\n0.674649 0.674649 0.371054 Cl\n0.062622 0.340943 0.340943 Cl\n0.659057 0.937378 0.659057 Cl\n0.937378 0.659057 0.659057 Cl\n0.340943 0.062622 0.340943 Cl\n0.340943 0.340943 0.062622 Cl\n0.659057 0.659057 0.937378 Cl\n",
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{
"id": "mp-867215",
"created_at": "2022-09-04T14:47:46.694492Z",
"structure_string": "Sc6 Os2 C8\n1.0\n2.242005 6.427631 0.000000\n-2.242005 6.427631 0.000000\n0.000000 1.758333 6.483316\nSc Os C\n6 2 8\ndirect\n0.500000 0.500000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.189523 0.189523 0.905584 Sc\n0.191758 0.191758 0.403690 Sc\n0.808242 0.808242 0.596310 Sc\n0.810477 0.810477 0.094416 Sc\n0.000296 0.000296 0.263818 Os\n0.999704 0.999704 0.736182 Os\n0.788161 0.466516 0.685302 C\n0.466516 0.788161 0.685302 C\n0.788659 0.467899 0.186749 C\n0.467899 0.788659 0.186749 C\n0.532101 0.211341 0.813251 C\n0.211341 0.532101 0.813251 C\n0.533484 0.211839 0.314698 C\n0.211839 0.533484 0.314698 C\n",
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{
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"structure_string": "Cd2 Te1 Se1\n1.0\n2.270295 -3.932267 0.000000\n2.270295 3.932267 0.000000\n0.000000 0.000000 7.410215\nCd Te Se\n2 1 1\ndirect\n0.333333 0.666667 0.484727 Cd\n0.666667 0.333333 0.014399 Cd\n0.666667 0.333333 0.625946 Te\n0.333333 0.666667 0.122929 Se\n",
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],
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"formula_full": "Cd2 Te1 Se1",
"formula_reduced": "Cd2TeSe",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:35:49.193000Z",
"spacegroup": 156
},
{
"id": "mp-1020716",
"created_at": "2022-09-04T14:39:31.210343Z",
"structure_string": "Rb12 B4 S12 O48\n1.0\n-3.700474 7.529145 11.527215\n3.700474 -7.529145 11.527215\n3.700474 7.529145 -11.527215\nRb B S O\n12 4 12 48\ndirect\n0.293546 0.305066 0.244344 Rb\n0.206454 0.450799 0.011520 Rb\n0.939278 0.194934 0.488480 Rb\n0.560722 0.049201 0.255656 Rb\n0.706454 0.694934 0.755656 Rb\n0.793546 0.549201 0.988480 Rb\n0.060722 0.805066 0.511520 Rb\n0.439278 0.950799 0.744344 Rb\n0.556719 0.750000 0.306719 Rb\n0.943281 0.250000 0.193281 Rb\n0.443281 0.250000 0.693281 Rb\n0.056719 0.750000 0.806719 Rb\n0.669166 0.419166 0.250000 B\n0.830834 0.080834 0.750000 B\n0.330834 0.580834 0.750000 B\n0.169166 0.919166 0.250000 B\n0.468797 0.478697 0.261137 S\n0.031203 0.292340 0.009900 S\n0.782441 0.021303 0.490100 S\n0.717559 0.207660 0.238863 S\n0.531203 0.521303 0.738863 S\n0.968797 0.707660 0.990100 S\n0.217559 0.978697 0.509900 S\n0.282441 0.792340 0.761137 S\n0.811384 0.750000 0.561384 S\n0.688616 0.250000 0.938616 S\n0.188616 0.250000 0.438616 S\n0.311384 0.750000 0.061384 S\n0.719646 0.400677 0.346081 O\n0.780354 0.126435 0.681031 O\n0.945403 0.099323 0.818969 O\n0.554597 0.373565 0.153919 O\n0.280354 0.599323 0.653919 O\n0.219646 0.873565 0.318969 O\n0.054597 0.900677 0.181031 O\n0.445403 0.626435 0.846081 O\n0.381944 0.322421 0.106801 O\n0.118056 0.224856 0.940477 O\n0.784379 0.177579 0.559523 O\n0.715621 0.275144 0.393199 O\n0.618056 0.677579 0.893199 O\n0.881944 0.775144 0.059523 O\n0.215621 0.822421 0.440477 O\n0.284379 0.724856 0.606801 O\n0.164929 0.137493 0.246331 O\n0.335071 0.581402 0.972564 O\n0.108838 0.362507 0.527436 O\n0.391162 0.918598 0.253669 O\n0.835071 0.862507 0.753669 O\n0.664929 0.418598 0.027436 O\n0.891162 0.637493 0.472564 O\n0.608838 0.081402 0.746331 O\n0.700330 0.625072 0.411721 O\n0.799670 0.211391 0.924741 O\n0.786649 0.874928 0.575259 O\n0.713351 0.288609 0.088279 O\n0.299670 0.374928 0.588279 O\n0.200330 0.788609 0.075259 O\n0.213351 0.125072 0.424741 O\n0.286649 0.711391 0.911721 O\n0.438776 0.614887 0.297661 O\n0.061224 0.358885 0.176111 O\n0.682774 0.885113 0.323889 O\n0.817226 0.141115 0.202339 O\n0.561224 0.385113 0.702339 O\n0.938776 0.641115 0.823889 O\n0.317226 0.114887 0.676111 O\n0.182774 0.858885 0.797661 O\n0.519914 0.569812 0.446283 O\n0.980086 0.426369 0.049898 O\n0.876471 0.930188 0.450102 O\n0.623529 0.073631 0.053717 O\n0.480086 0.430188 0.553717 O\n0.019914 0.573631 0.950102 O\n0.123529 0.069812 0.549898 O\n0.376471 0.926369 0.946283 O\n",
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"nelements": 4,
"elements": [
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"B",
"S",
"O"
],
"chemical_system": "B-O-Rb-S",
"density": 2.871635287627719,
"density_atomic": 0.059159730816625386,
"volume": 1284.6576370601415,
"volume_molar": 10.179459366822584,
"formula_full": "Rb12 B4 S12 O48",
"formula_reduced": "Rb3B(SO4)3",
"formula_anonymous": "AB3C3D12",
"energy": -493.8705657500001,
"energy_per_atom": -6.498296917763159,
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"energy_uncorrected": -460.89456575,
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"updated_at": "2021-11-28T01:34:38.543000Z",
"spacegroup": 73
}
]
}