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{
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{
"id": "mp-1026601",
"created_at": "2022-09-04T14:45:21.122809Z",
"structure_string": "Cs1 Sr1 Mg14\n1.0\n6.921117 0.000000 0.000000\n-3.460558 5.993862 0.000000\n0.000000 0.000000 10.642461\nCs Sr Mg\n1 1 14\ndirect\n0.166667 0.333333 0.125000 Cs\n0.166667 0.333333 0.625000 Sr\n0.173064 0.836531 0.125000 Mg\n0.175985 0.837992 0.625000 Mg\n0.663469 0.326936 0.125000 Mg\n0.662008 0.324015 0.625000 Mg\n0.663469 0.836531 0.125000 Mg\n0.662008 0.837992 0.625000 Mg\n0.348531 0.151469 0.381245 Mg\n0.348531 0.151469 0.868755 Mg\n0.348531 0.697064 0.381245 Mg\n0.348531 0.697064 0.868755 Mg\n0.802936 0.151469 0.381245 Mg\n0.802936 0.151469 0.868755 Mg\n0.833333 0.666667 0.374593 Mg\n0.833333 0.666667 0.875407 Mg\n",
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{
"id": "mp-758393",
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"structure_string": "Li6 Ti4 P6 O24\n1.0\n4.471080 7.368390 0.000000\n-4.471080 7.368390 0.000000\n0.000000 4.640769 7.234201\nLi Ti P O\n6 4 6 24\ndirect\n0.494664 0.004256 0.222853 Li\n0.346648 0.653352 0.500000 Li\n0.995744 0.505336 0.777147 Li\n0.658544 0.341456 0.000000 Li\n0.249371 0.160547 0.588817 Li\n0.839453 0.750629 0.411183 Li\n0.354149 0.862044 0.104073 Ti\n0.137956 0.645851 0.895927 Ti\n0.851378 0.351692 0.603261 Ti\n0.648308 0.148622 0.396739 Ti\n0.748809 0.553246 0.198090 P\n0.446754 0.251191 0.801910 P\n0.050117 0.949883 0.500000 P\n0.955734 0.044266 0.000000 P\n0.540489 0.749729 0.703758 P\n0.250271 0.459511 0.296242 P\n0.201776 0.503408 0.127025 O\n0.992032 0.884461 0.941739 O\n0.582033 0.733908 0.197505 O\n0.382291 0.698856 0.721415 O\n0.904629 0.572623 0.010761 O\n0.691588 0.390570 0.232114 O\n0.427377 0.095371 0.989239 O\n0.266092 0.417967 0.802495 O\n0.072059 0.758311 0.653671 O\n0.115539 0.007968 0.058261 O\n0.764450 0.066973 0.157256 O\n0.496592 0.798224 0.872975 O\n0.484227 0.189969 0.640625 O\n0.241689 0.927941 0.346329 O\n0.891491 0.983435 0.439458 O\n0.933027 0.235550 0.842744 O\n0.730360 0.591297 0.684738 O\n0.569255 0.909764 0.515638 O\n0.301144 0.617709 0.278585 O\n0.090236 0.430745 0.484362 O\n0.609430 0.308412 0.767886 O\n0.408703 0.269640 0.315262 O\n0.016565 0.108509 0.560542 O\n0.810031 0.515773 0.359375 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
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],
"chemical_system": "Li-O-P-Ti",
"density": 2.7972272718249434,
"density_atomic": 0.08391785591484398,
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"formula_full": "Li6 Ti4 P6 O24",
"formula_reduced": "Li3Ti2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -307.72921427,
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"updated_at": "2021-11-28T01:36:59.696000Z",
"spacegroup": 5
},
{
"id": "mp-770719",
"created_at": "2022-09-04T14:45:21.138815Z",
"structure_string": "Rb2 Li4 Ni4 B6 O18\n1.0\n5.004295 0.000000 0.000000\n0.000000 6.370656 0.000000\n0.000000 0.372593 12.901155\nRb Li Ni B O\n2 4 4 6 18\ndirect\n0.790489 0.000000 0.750000 Rb\n0.209511 0.000000 0.250000 Rb\n0.826854 0.503908 0.867490 Li\n0.826854 0.496092 0.632510 Li\n0.173146 0.503908 0.367490 Li\n0.173146 0.496092 0.132510 Li\n0.315584 0.768280 0.565605 Ni\n0.684416 0.768280 0.065605 Ni\n0.315584 0.231720 0.934395 Ni\n0.684416 0.231720 0.434395 Ni\n0.182778 0.806631 0.958894 B\n0.817222 0.806631 0.458894 B\n0.335278 0.500000 0.750000 B\n0.664722 0.500000 0.250000 B\n0.182778 0.193369 0.541106 B\n0.817222 0.193369 0.041106 B\n0.296481 0.957091 0.893305 O\n0.703519 0.957091 0.393305 O\n0.913374 0.758718 0.949820 O\n0.086626 0.758718 0.449820 O\n0.668009 0.700148 0.533464 O\n0.331991 0.700148 0.033464 O\n0.180461 0.596636 0.671204 O\n0.819539 0.596636 0.171204 O\n0.602442 0.500000 0.750000 O\n0.397558 0.500000 0.250000 O\n0.180461 0.403364 0.828796 O\n0.819539 0.403364 0.328796 O\n0.668009 0.299852 0.966536 O\n0.331991 0.299852 0.466536 O\n0.913374 0.241282 0.550180 O\n0.086626 0.241282 0.050180 O\n0.296481 0.042909 0.606695 O\n0.703519 0.042909 0.106695 O\n",
"nsites": 34,
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"elements": [
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],
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"density": 3.1746613729938495,
"density_atomic": 0.08266530376414781,
"volume": 411.2971035224805,
"volume_molar": 7.2849677988019685,
"formula_full": "Rb2 Li4 Ni4 B6 O18",
"formula_reduced": "RbLi2Ni2(BO3)3",
"formula_anonymous": "AB2C2D3E9",
"energy": -234.05635301,
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"updated_at": "2021-11-28T01:37:06.809000Z",
"spacegroup": 13
},
{
"id": "mp-1233514",
"created_at": "2022-09-04T14:45:21.147558Z",
"structure_string": "K2 Nd2 Mg1 S4 O16\n1.0\n5.718006 0.007831 -0.936615\n-0.017438 7.043301 -0.865875\n-1.128242 0.136497 10.776392\nK Nd Mg S O\n2 2 1 4 16\ndirect\n0.687166 0.186384 0.213074 K\n0.064648 0.829839 0.901709 K\n0.232567 0.704342 0.285512 Nd\n0.882531 0.279911 0.649814 Nd\n0.520443 0.495796 0.796877 Mg\n0.172765 0.320583 0.945940 S\n0.864147 0.765162 0.527295 S\n0.693094 0.708517 0.111628 S\n0.281784 0.220444 0.406917 S\n0.610633 0.649260 0.971902 O\n0.301052 0.392659 0.341718 O\n0.925222 0.591824 0.593801 O\n0.030922 0.784814 0.445563 O\n0.250196 0.054175 0.308055 O\n0.374547 0.191921 0.981987 O\n0.894653 0.849625 0.133358 O\n0.201129 0.428549 0.833121 O\n0.074282 0.237557 0.463009 O\n0.489871 0.802236 0.154523 O\n0.790189 0.551709 0.189652 O\n0.152550 0.461699 0.052118 O\n0.946006 0.208380 0.883801 O\n0.898319 0.932152 0.627773 O\n0.509723 0.199454 0.505838 O\n0.614060 0.754859 0.446446 O\n",
"nsites": 25,
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"elements": [
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],
"chemical_system": "K-Mg-Nd-O-S",
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"density_atomic": 0.058513914237489056,
"volume": 427.2488061306766,
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"formula_full": "K2 Nd2 Mg1 S4 O16",
"formula_reduced": "K2Nd2Mg(SO4)4",
"formula_anonymous": "AB2C2D4E16",
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"updated_at": "2021-11-28T01:37:00.113000Z",
"spacegroup": 1
},
{
"id": "mp-757480",
"created_at": "2022-09-04T14:45:21.154423Z",
"structure_string": "Ti5 Pb5 O14\n1.0\n6.026329 0.000000 0.000000\n0.807092 7.097870 0.000000\n2.615927 1.577884 8.055901\nTi Pb O\n5 5 14\ndirect\n0.776689 0.697641 0.401151 Ti\n0.163620 0.310240 0.596743 Ti\n0.384857 0.088407 0.205099 Ti\n0.986983 0.480560 0.010195 Ti\n0.607458 0.868187 0.814053 Ti\n0.358270 0.570667 0.208254 Pb\n0.174031 0.783434 0.615204 Pb\n0.551259 0.347336 0.799933 Pb\n0.731121 0.174056 0.437360 Pb\n0.971791 0.974242 0.016878 Pb\n0.153611 0.931844 0.281527 O\n0.240266 0.322926 0.085348 O\n0.633010 0.926686 0.288390 O\n0.026219 0.529190 0.485542 O\n0.536719 0.548060 0.476125 O\n0.750527 0.331359 0.087076 O\n0.147826 0.425829 0.783601 O\n0.346778 0.743399 0.878832 O\n0.344116 0.231414 0.387411 O\n0.947663 0.633689 0.183154 O\n0.740271 0.835637 0.585667 O\n0.851449 0.722071 0.888123 O\n0.969598 0.120571 0.689075 O\n0.543966 0.027954 0.982558 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "O-Pb-Ti",
"density": 7.225207838484728,
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"volume": 344.58391350783484,
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"formula_full": "Ti5 Pb5 O14",
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"energy": -190.19039216,
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{
"id": "mp-1182709",
"created_at": "2022-09-04T14:45:21.093574Z",
"structure_string": "Ca12 As8 P2 O70\n1.0\n8.520791 -7.313172 0.000000\n8.520791 7.313172 0.000000\n2.244087 0.000000 11.002292\nCa As P O\n12 8 2 70\ndirect\n0.135922 0.394323 0.968434 Ca\n0.394323 0.968434 0.135922 Ca\n0.968434 0.135922 0.394323 Ca\n0.468434 0.894323 0.635922 Ca\n0.894323 0.635922 0.468434 Ca\n0.635922 0.468434 0.894323 Ca\n0.392191 0.475338 0.162778 Ca\n0.475338 0.162778 0.392191 Ca\n0.162778 0.392191 0.475338 Ca\n0.662778 0.975338 0.892191 Ca\n0.975338 0.892191 0.662778 Ca\n0.892191 0.662778 0.975338 Ca\n0.597157 0.205814 0.074564 As\n0.205814 0.074564 0.597157 As\n0.074564 0.597157 0.205814 As\n0.574564 0.705814 0.097157 As\n0.705814 0.097157 0.574564 As\n0.097157 0.574564 0.705814 As\n0.470769 0.470769 0.470769 As\n0.970769 0.970769 0.970769 As\n0.252101 0.252101 0.252101 P\n0.752101 0.752101 0.752101 P\n0.513252 0.344490 0.032184 O\n0.344490 0.032184 0.513252 O\n0.032184 0.513252 0.344490 O\n0.532184 0.844490 0.013252 O\n0.844490 0.013252 0.532184 O\n0.013252 0.532184 0.844490 O\n0.541568 0.087089 0.033414 O\n0.087089 0.033414 0.541568 O\n0.033414 0.541568 0.087089 O\n0.533414 0.587089 0.041568 O\n0.587089 0.041568 0.533414 O\n0.041568 0.533414 0.587089 O\n0.728781 0.238144 0.975493 O\n0.238144 0.975493 0.728781 O\n0.975493 0.728781 0.238144 O\n0.475493 0.738144 0.228781 O\n0.738144 0.228781 0.475493 O\n0.228781 0.475493 0.738144 O\n0.613265 0.189016 0.224225 O\n0.189016 0.224225 0.613265 O\n0.224225 0.613265 0.189016 O\n0.724225 0.689016 0.113265 O\n0.689016 0.113265 0.724225 O\n0.113265 0.724225 0.689016 O\n0.551019 0.551019 0.551019 O\n0.051019 0.051019 0.051019 O\n0.492591 0.523991 0.317836 O\n0.523991 0.317836 0.492591 O\n0.317836 0.492591 0.523991 O\n0.817836 0.023991 0.992591 O\n0.023991 0.992591 0.817836 O\n0.992591 0.817836 0.023991 O\n0.323663 0.323663 0.323663 O\n0.823663 0.823663 0.823663 O\n0.243362 0.328883 0.125987 O\n0.328883 0.125987 0.243362 O\n0.125987 0.243362 0.328883 O\n0.625987 0.828883 0.743362 O\n0.828883 0.743362 0.625987 O\n0.743362 0.625987 0.828883 O\n0.367147 0.247099 0.868360 O\n0.247099 0.868360 0.367147 O\n0.868360 0.367147 0.247099 O\n0.368360 0.747099 0.867147 O\n0.747099 0.867147 0.368360 O\n0.867147 0.368360 0.747099 O\n0.120762 0.214589 0.874175 O\n0.214589 0.874175 0.120762 O\n0.874175 0.120762 0.214589 O\n0.374175 0.714589 0.620762 O\n0.714589 0.620762 0.374175 O\n0.620762 0.374175 0.714589 O\n0.278222 0.586625 0.941624 O\n0.586625 0.941624 0.278222 O\n0.941624 0.278222 0.586625 O\n0.441624 0.086625 0.778222 O\n0.086625 0.778222 0.441624 O\n0.778222 0.441624 0.086625 O\n0.956006 0.231747 0.090565 O\n0.231747 0.090565 0.956006 O\n0.090565 0.956006 0.231747 O\n0.590565 0.731747 0.456006 O\n0.731747 0.456006 0.590565 O\n0.456006 0.590565 0.731747 O\n0.895599 0.268252 0.700629 O\n0.268252 0.700629 0.895599 O\n0.700629 0.895599 0.268252 O\n0.200629 0.768252 0.395599 O\n0.768252 0.395599 0.200629 O\n0.395599 0.200629 0.768252 O\n",
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"elements": [
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"volume": 1371.193870921713,
"volume_molar": 8.975567934717203,
"formula_full": "Ca12 As8 P2 O70",
"formula_reduced": "Ca6As4PO35",
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"energy": -506.03716358,
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"updated_at": "2021-11-28T01:37:00.523000Z",
"spacegroup": 161
},
{
"id": "mp-1110821",
"created_at": "2022-09-04T14:45:21.099016Z",
"structure_string": "Rb2 Ag1 Bi1 I6\n1.0\n0.000000 6.098839 6.098839\n6.098839 0.000000 6.098839\n6.098839 6.098839 0.000000\nRb Ag Bi I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Bi\n0.746567 0.253433 0.253433 I\n0.253433 0.253433 0.746567 I\n0.253433 0.746567 0.746567 I\n0.253433 0.746567 0.253433 I\n0.746567 0.253433 0.746567 I\n0.746567 0.746567 0.253433 I\n",
"nsites": 10,
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"elements": [
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"volume": 453.7028444707787,
"volume_molar": 27.322623926154172,
"formula_full": "Rb2 Ag1 Bi1 I6",
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"energy": -28.22731525,
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{
"id": "mp-1094048",
"created_at": "2022-09-04T14:45:21.102286Z",
"structure_string": "Sr2 Ti1 Fe1 O6\n1.0\n-3.941732 -3.940833 0.000000\n-3.941730 -0.000002 -3.941469\n-0.000001 -3.940831 -3.941469\nSr Ti Fe O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Fe\n0.748715 0.251285 0.251285 O\n0.748718 0.251282 0.748718 O\n0.748703 0.748703 0.251297 O\n0.251285 0.748715 0.748715 O\n0.251282 0.748718 0.251282 O\n0.251297 0.251297 0.748703 O\n",
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"formula_full": "Sr2 Ti1 Fe1 O6",
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