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{
"id": "mp-16053",
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"structure_string": "Cu2 Si2 O6\n1.0\n2.860253 0.000000 0.000000\n0.000000 4.918236 0.000000\n0.000000 0.000000 8.958139\nCu Si O\n2 2 6\ndirect\n0.000000 0.500000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.877859 0.750000 Si\n0.500000 0.122141 0.250000 Si\n0.500000 0.695657 0.597254 O\n0.500000 0.304343 0.402746 O\n0.500000 0.695657 0.902746 O\n0.500000 0.304343 0.097254 O\n0.000000 0.945232 0.250000 O\n0.000000 0.054768 0.750000 O\n",
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{
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{
"id": "mp-1186324",
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"structure_string": "Nd1 Ta1 O3\n1.0\n4.053073 0.000000 0.000000\n0.000000 4.053073 0.000000\n0.000000 0.000000 4.053073\nNd Ta O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Ta\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"formula_full": "Nd1 Ta1 O3",
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"updated_at": "2021-11-28T01:36:20.527000Z",
"spacegroup": 221
},
{
"id": "mp-1222187",
"created_at": "2022-09-04T14:43:53.688331Z",
"structure_string": "Mg4 Cu6 Ge2\n1.0\n2.519309 -4.363572 0.000000\n2.519309 4.363572 0.000000\n0.000000 0.000000 7.969095\nMg Cu Ge\n4 6 2\ndirect\n0.333333 0.666667 0.437339 Mg\n0.666667 0.333333 0.562661 Mg\n0.666667 0.333333 0.937339 Mg\n0.333333 0.666667 0.062661 Mg\n0.828872 0.171128 0.250000 Cu\n0.828872 0.657745 0.250000 Cu\n0.342255 0.171128 0.250000 Cu\n0.171128 0.828872 0.750000 Cu\n0.171128 0.342255 0.750000 Cu\n0.657745 0.828872 0.750000 Cu\n0.000000 0.000000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 12,
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"formula_full": "Mg4 Cu6 Ge2",
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{
"id": "mp-766457",
"created_at": "2022-09-04T14:43:53.691343Z",
"structure_string": "Li4 Sn4 P8 O28\n1.0\n5.268847 0.000000 0.000000\n0.221804 8.484570 0.000000\n0.602707 3.568589 13.569133\nLi Sn P O\n4 4 8 28\ndirect\n0.250918 0.717431 0.830743 Li\n0.198220 0.654586 0.335607 Li\n0.801780 0.345414 0.664393 Li\n0.749082 0.282569 0.169257 Li\n0.775469 0.907628 0.354670 Sn\n0.754706 0.390299 0.879562 Sn\n0.245294 0.609701 0.120438 Sn\n0.224531 0.092372 0.645330 Sn\n0.712020 0.010492 0.789850 P\n0.743444 0.724422 0.956245 P\n0.274090 0.787006 0.514292 P\n0.288020 0.493881 0.686008 P\n0.711980 0.506119 0.313992 P\n0.725910 0.212994 0.485708 P\n0.256556 0.275578 0.043755 P\n0.287980 0.989508 0.210150 P\n0.981757 0.959807 0.755784 O\n0.677413 0.918657 0.903177 O\n0.499043 0.951081 0.732244 O\n0.196402 0.899037 0.579112 O\n0.030402 0.700497 0.947640 O\n0.554715 0.798734 0.476870 O\n0.592776 0.636137 0.893653 O\n0.109365 0.808435 0.423188 O\n0.318021 0.810747 0.220030 O\n0.128239 0.567955 0.755102 O\n0.230320 0.602095 0.571658 O\n0.572170 0.497186 0.695563 O\n0.819465 0.676915 0.317524 O\n0.640608 0.698065 0.061779 O\n0.359392 0.301935 0.938221 O\n0.180535 0.323085 0.682476 O\n0.427830 0.502814 0.304437 O\n0.769680 0.397905 0.428342 O\n0.871761 0.432045 0.244898 O\n0.681979 0.189253 0.779970 O\n0.890635 0.191565 0.576812 O\n0.407224 0.363863 0.106347 O\n0.445285 0.201266 0.523130 O\n0.969598 0.299503 0.052360 O\n0.803598 0.100963 0.420888 O\n0.500957 0.048919 0.267756 O\n0.322587 0.081343 0.096823 O\n0.018243 0.040193 0.244216 O\n",
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"elements": [
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"P",
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],
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"density": 3.280538554123644,
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"volume": 606.5931808766879,
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"formula_full": "Li4 Sn4 P8 O28",
"formula_reduced": "LiSnP2O7",
"formula_anonymous": "ABC2D7",
"energy": -315.86889436,
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},
{
"id": "mp-1093730",
"created_at": "2022-09-04T14:43:53.693071Z",
"structure_string": "Cd1 Rh2 Pb1\n1.0\n-5.256289 5.782530 8.172820\n5.256289 -5.782530 8.172820\n5.256289 5.782530 -8.172820\nCd Rh Pb\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Cd\n0.000000 0.258840 0.258840 Rh\n0.000000 0.741160 0.741160 Rh\n0.000000 0.500000 0.500000 Pb\n",
"nsites": 4,
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"elements": [
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"Rh",
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],
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"density": 0.8780682933609638,
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"volume": 993.6399754414513,
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"formula_full": "Cd1 Rh2 Pb1",
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"energy": -11.15950466,
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{
"id": "mp-685197",
"created_at": "2022-09-04T14:43:53.707143Z",
"structure_string": "Sr18 Ni13 O42\n1.0\n12.364469 -4.738264 0.000000\n12.364469 4.738264 0.000000\n10.548690 0.000000 8.003522\nSr Ni O\n18 13 42\ndirect\n0.721268 0.004249 0.362099 Sr\n0.004249 0.362099 0.721268 Sr\n0.411649 0.082596 0.758214 Sr\n0.362099 0.721268 0.004249 Sr\n0.758214 0.411649 0.082596 Sr\n0.794365 0.134465 0.489690 Sr\n0.082596 0.758214 0.411649 Sr\n0.134465 0.489690 0.794365 Sr\n0.495965 0.212221 0.873109 Sr\n0.489690 0.794365 0.134465 Sr\n0.873109 0.495965 0.212221 Sr\n0.920786 0.248525 0.578236 Sr\n0.212221 0.873109 0.495965 Sr\n0.248525 0.578236 0.920786 Sr\n0.635550 0.284151 0.997275 Sr\n0.578236 0.920786 0.248525 Sr\n0.997275 0.635550 0.284151 Sr\n0.284151 0.997275 0.635550 Sr\n0.999337 0.999337 0.999337 Ni\n0.068113 0.068113 0.068113 Ni\n0.216085 0.216085 0.216085 Ni\n0.285146 0.285146 0.285146 Ni\n0.357715 0.357715 0.357715 Ni\n0.431297 0.431297 0.431297 Ni\n0.500016 0.500016 0.500016 Ni\n0.568721 0.568721 0.568721 Ni\n0.642029 0.642029 0.642029 Ni\n0.715371 0.715371 0.715371 Ni\n0.784597 0.784597 0.784597 Ni\n0.858054 0.858054 0.858054 Ni\n0.931031 0.931031 0.931031 Ni\n0.366512 0.022368 0.181427 O\n0.022368 0.181427 0.366512 O\n0.181427 0.366512 0.022368 O\n0.251165 0.099534 0.403188 O\n0.403188 0.251165 0.099534 O\n0.099534 0.403188 0.251165 O\n0.470020 0.154063 0.324804 O\n0.154063 0.324804 0.470020 O\n0.324804 0.470020 0.154063 O\n0.181215 0.041297 0.871358 O\n0.871358 0.181215 0.041297 O\n0.550731 0.248530 0.400588 O\n0.248530 0.400588 0.550731 O\n0.930620 0.090514 0.260459 O\n0.400588 0.550731 0.248530 O\n0.090514 0.260459 0.930620 O\n0.041297 0.871358 0.181215 O\n0.459040 0.317744 0.624206 O\n0.624206 0.459040 0.317744 O\n0.317744 0.624206 0.459040 O\n0.260459 0.930620 0.090514 O\n0.747323 0.053192 0.899674 O\n0.679728 0.376700 0.542225 O\n0.376700 0.542225 0.679728 O\n0.542225 0.679728 0.376700 O\n0.958082 0.124178 0.817777 O\n0.899674 0.747323 0.053192 O\n0.598337 0.448760 0.752957 O\n0.053192 0.899674 0.747323 O\n0.752957 0.598337 0.448760 O\n0.448760 0.752957 0.598337 O\n0.124178 0.817777 0.958082 O\n0.817777 0.958082 0.124178 O\n0.675654 0.531091 0.845584 O\n0.845584 0.675654 0.531091 O\n0.531091 0.845584 0.675654 O\n0.900731 0.600298 0.749355 O\n0.600298 0.749355 0.900731 O\n0.749355 0.900731 0.600298 O\n0.823280 0.653831 0.969933 O\n0.969933 0.823280 0.653831 O\n0.653831 0.969933 0.823280 O\n",
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"formula_full": "Sr18 Ni13 O42",
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"energy": -460.90733607,
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{
"id": "mp-778817",
"created_at": "2022-09-04T14:43:53.698580Z",
"structure_string": "Li4 Mn3 Nb3 Te2 O16\n1.0\n3.064426 5.553032 0.000000\n-3.064426 5.553032 0.000000\n0.000000 0.085443 10.546767\nLi Mn Nb Te O\n4 3 3 2 16\ndirect\n0.670156 0.670156 0.097055 Li\n0.999995 0.999995 0.005853 Li\n0.996445 0.996445 0.515270 Li\n0.339303 0.339303 0.595189 Li\n0.338342 0.829879 0.786332 Mn\n0.829879 0.338342 0.786332 Mn\n0.163167 0.163167 0.290111 Mn\n0.819423 0.819423 0.765151 Nb\n0.165917 0.646856 0.279111 Nb\n0.646856 0.165917 0.279111 Nb\n0.640880 0.640880 0.502088 Te\n0.328827 0.328827 0.983739 Te\n0.321493 0.815616 0.410080 O\n0.522319 0.522319 0.639965 O\n0.685597 0.685597 0.893145 O\n0.987535 0.987535 0.698886 O\n0.998477 0.998477 0.188150 O\n0.815616 0.321493 0.410080 O\n0.524411 0.985353 0.666770 O\n0.985353 0.524411 0.666770 O\n0.168432 0.168432 0.906492 O\n0.863057 0.863057 0.393759 O\n0.016225 0.515167 0.180437 O\n0.515167 0.016225 0.180437 O\n0.340372 0.340372 0.400595 O\n0.164177 0.657371 0.897465 O\n0.496376 0.496376 0.176366 O\n0.657371 0.164177 0.897465 O\n",
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"formula_full": "Li4 Mn3 Nb3 Te2 O16",
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{
"id": "mp-1225921",
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"structure_string": "Cu12 Sb3 As1 S16\n1.0\n3.812279 -5.356197 0.000000\n3.812279 5.356197 0.000000\n0.000000 0.000000 15.275522\nCu Sb As S\n12 3 1 16\ndirect\n0.000508 0.999492 0.000000 Cu\n0.499615 0.500384 0.748322 Cu\n0.003115 0.996885 0.500000 Cu\n0.499615 0.500384 0.251678 Cu\n0.999889 0.500225 0.874977 Cu\n0.497254 0.997418 0.623369 Cu\n0.002582 0.502746 0.376631 Cu\n0.499775 0.000111 0.125023 Cu\n0.499775 0.000111 0.874977 Cu\n0.002582 0.502746 0.623369 Cu\n0.497254 0.997418 0.376631 Cu\n0.999889 0.500225 0.125023 Cu\n0.999992 0.000008 0.250342 Sb\n0.500141 0.499859 0.000000 Sb\n0.999992 0.000008 0.749658 Sb\n0.500034 0.499966 0.500000 As\n0.866609 0.133391 0.618099 S\n0.372818 0.627182 0.376013 S\n0.866617 0.133383 0.117856 S\n0.366462 0.633538 0.867086 S\n0.866609 0.133391 0.381901 S\n0.366462 0.633538 0.132914 S\n0.866617 0.133383 0.882144 S\n0.372818 0.627182 0.623987 S\n0.869206 0.601721 0.250520 S\n0.368204 0.101143 0.000000 S\n0.869206 0.601721 0.749480 S\n0.374899 0.123957 0.500000 S\n0.398279 0.130794 0.250520 S\n0.898857 0.631796 0.000000 S\n0.398279 0.130794 0.749480 S\n0.876043 0.625101 0.500000 S\n",
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{
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{
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}