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{
"id": "mp-1212261",
"created_at": "2022-09-04T14:47:16.676022Z",
"structure_string": "K4 Be4 Zn2 O12 F16\n1.0\n11.362166 0.000000 0.000000\n0.000000 5.850931 0.000000\n0.000000 2.313684 8.357329\nK Be Zn O F\n4 4 2 12 16\ndirect\n0.643111 0.862147 0.890314 K\n0.356889 0.137853 0.109686 K\n0.143111 0.137853 0.609686 K\n0.856889 0.862147 0.390314 K\n0.342700 0.756307 0.902572 Be\n0.657300 0.243693 0.097428 Be\n0.842700 0.243693 0.597428 Be\n0.157300 0.756307 0.402572 Be\n0.500000 0.500000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.380523 0.310616 0.631845 O\n0.619477 0.689384 0.368155 O\n0.880523 0.689384 0.868155 O\n0.119477 0.310616 0.131845 O\n0.119476 0.441344 0.848606 O\n0.880524 0.558656 0.151394 O\n0.619476 0.558656 0.651394 O\n0.380524 0.441344 0.348606 O\n0.441385 0.847768 0.519904 O\n0.558615 0.152232 0.480096 O\n0.941385 0.152232 0.980096 O\n0.058615 0.847768 0.019904 O\n0.298526 0.513926 0.879924 F\n0.701474 0.486074 0.120076 F\n0.798526 0.486074 0.620076 F\n0.201474 0.513926 0.379924 F\n0.080884 0.722575 0.552251 F\n0.919116 0.277425 0.447749 F\n0.580884 0.277425 0.947749 F\n0.419116 0.722575 0.052251 F\n0.430770 0.876465 0.757433 F\n0.569230 0.123535 0.242567 F\n0.930770 0.123535 0.742567 F\n0.069230 0.876465 0.257433 F\n0.239118 0.931955 0.897584 F\n0.760882 0.068045 0.102416 F\n0.739118 0.068045 0.602416 F\n0.260882 0.931955 0.397584 F\n",
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"formula_full": "K4 Be4 Zn2 O12 F16",
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},
{
"id": "mp-1220513",
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"structure_string": "Nb2 Ag2 W2 O14\n1.0\n-3.662663 3.787420 5.285337\n3.662663 -3.787420 5.285337\n3.662663 3.787420 -5.285337\nNb Ag W O\n2 2 2 14\ndirect\n0.500000 0.500000 0.000000 Nb\n0.000000 0.500000 0.500000 Nb\n0.000000 0.000000 0.500000 Ag\n0.000000 0.500000 0.000000 Ag\n0.500000 0.500000 0.500000 W\n0.500000 0.000000 0.000000 W\n0.074338 0.824338 0.250000 O\n0.925662 0.175662 0.750000 O\n0.442958 0.192958 0.250000 O\n0.818997 0.568997 0.250000 O\n0.441703 0.560008 0.256440 O\n0.803568 0.185264 0.243560 O\n0.441703 0.185264 0.881695 O\n0.803568 0.560008 0.618305 O\n0.557042 0.807042 0.750000 O\n0.181003 0.431003 0.750000 O\n0.558297 0.439992 0.743560 O\n0.196432 0.814736 0.756440 O\n0.558297 0.814736 0.118305 O\n0.196432 0.439992 0.381695 O\n",
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"formula_full": "Nb2 Ag2 W2 O14",
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},
{
"id": "mp-1188474",
"created_at": "2022-09-04T14:47:16.686079Z",
"structure_string": "Mn2 In4 Ni2 O12\n1.0\n5.208869 -0.000880 -0.019877\n-0.000915 5.416101 -0.001245\n-0.013505 -0.001757 7.705715\nMn In Ni O\n2 4 2 12\ndirect\n0.000329 0.499883 0.999957 Mn\n0.500050 0.999957 0.499997 Mn\n0.523097 0.561531 0.246626 In\n0.022897 0.938480 0.746462 In\n0.476901 0.438566 0.753449 In\n0.976925 0.061524 0.253543 In\n0.999831 0.499670 0.499766 Ni\n0.500225 0.999965 0.999974 Ni\n0.126202 0.440950 0.238268 O\n0.626117 0.059222 0.738239 O\n0.873787 0.559182 0.761744 O\n0.373763 0.940910 0.261832 O\n0.297434 0.690964 0.937810 O\n0.797266 0.809234 0.437903 O\n0.702581 0.309202 0.062173 O\n0.202686 0.190828 0.562214 O\n0.814855 0.793506 0.073083 O\n0.314688 0.706356 0.573063 O\n0.185199 0.206472 0.926941 O\n0.685166 0.293597 0.426958 O\n",
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{
"id": "mp-1219324",
"created_at": "2022-09-04T14:47:16.646484Z",
"structure_string": "Sm4 Zr2 Co32\n1.0\n0.000000 -0.003037 -8.194273\n-8.387754 0.000000 0.000000\n-4.193877 7.262739 0.002670\nSm Zr Co\n4 2 32\ndirect\n0.265281 0.666576 0.666848 Sm\n0.734719 0.333424 0.333152 Sm\n0.746812 0.999853 0.000293 Sm\n0.253188 0.000147 0.999707 Sm\n0.113951 0.333303 0.333393 Zr\n0.886049 0.666697 0.666607 Zr\n0.748372 0.671841 0.368206 Co\n0.748386 0.368280 0.959837 Co\n0.748410 0.959830 0.671771 Co\n0.748410 0.368399 0.671771 Co\n0.748372 0.959953 0.368206 Co\n0.748386 0.671883 0.959837 Co\n0.251628 0.328159 0.631794 Co\n0.251614 0.631720 0.040163 Co\n0.251590 0.040170 0.328229 Co\n0.251590 0.631601 0.328229 Co\n0.251628 0.040047 0.631794 Co\n0.251614 0.328117 0.040163 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.485149 0.832756 0.832897 Co\n0.485335 0.832804 0.334391 Co\n0.485149 0.334347 0.832897 Co\n0.514851 0.167244 0.167103 Co\n0.514665 0.167196 0.665609 Co\n0.514851 0.665653 0.167103 Co\n0.976651 0.161813 0.161898 Co\n0.976813 0.161816 0.676369 Co\n0.976651 0.676289 0.161898 Co\n0.023349 0.838187 0.838102 Co\n0.023187 0.838184 0.323631 Co\n0.023349 0.323711 0.838102 Co\n0.593689 0.666637 0.666727 Co\n0.406311 0.333363 0.333273 Co\n",
"nsites": 38,
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"elements": [
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"density": 8.881028014694387,
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"volume": 499.179212614755,
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"formula_full": "Sm4 Zr2 Co32",
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"spacegroup": 164
},
{
"id": "mp-1219017",
"created_at": "2022-09-04T14:47:16.647745Z",
"structure_string": "Sm2 Ge2 Pd2\n1.0\n2.225023 5.262077 0.000000\n-2.225023 5.262077 0.000000\n0.000000 4.872196 5.349290\nSm Ge Pd\n2 2 2\ndirect\n0.542921 0.542921 0.696330 Sm\n0.457079 0.457079 0.303670 Sm\n0.840644 0.840644 0.103428 Ge\n0.159356 0.159356 0.896572 Ge\n0.179795 0.179795 0.272543 Pd\n0.820205 0.820205 0.727457 Pd\n",
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"density": 8.73396030986375,
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"volume": 125.26156747050877,
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"formula_full": "Sm2 Ge2 Pd2",
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},
{
"id": "mp-1332820",
"created_at": "2022-09-04T14:47:16.788061Z",
"structure_string": "Li8 Mn2 V2 P6 O24\n1.0\n8.450986 0.000000 0.000000\n-4.147578 7.364797 0.000000\n-0.089746 -4.846976 7.904506\nLi Mn V P O\n8 2 2 6 24\ndirect\n0.599960 0.673981 0.136190 Li\n0.961643 0.268696 0.100761 Li\n0.190638 0.921896 0.144865 Li\n0.803034 0.259869 0.407048 Li\n0.212751 0.737630 0.587234 Li\n0.804230 0.075912 0.852298 Li\n0.036586 0.728578 0.902748 Li\n0.405272 0.334317 0.862985 Li\n0.317634 0.656237 0.033777 Mn\n0.710661 0.848645 0.437899 Mn\n0.289474 0.146964 0.559135 V\n0.683308 0.343137 0.965054 V\n0.791400 0.530581 0.251051 P\n0.212604 0.258766 0.249769 P\n0.506482 0.960715 0.241617 P\n0.488382 0.048228 0.758102 P\n0.801665 0.747535 0.750494 P\n0.196283 0.454288 0.748189 P\n0.740218 0.529899 0.106283 O\n0.318257 0.474936 0.196116 O\n0.956805 0.476398 0.201118 O\n0.347013 0.203752 0.101837 O\n0.693497 0.160793 0.099091 O\n0.986297 0.155384 0.275105 O\n0.590827 0.381260 0.419932 O\n0.198405 0.193773 0.412976 O\n0.345138 0.844455 0.189450 O\n0.617650 0.864647 0.251427 O\n0.395690 0.990302 0.413598 O\n0.884173 0.735828 0.260295 O\n0.114921 0.252892 0.724291 O\n0.617255 0.026989 0.589955 O\n0.386543 0.151432 0.735217 O\n0.642970 0.167314 0.819903 O\n0.807093 0.791888 0.591363 O\n0.379411 0.617250 0.585557 O\n0.036308 0.854833 0.717998 O\n0.299480 0.854181 0.899696 O\n0.674901 0.804797 0.897573 O\n0.014180 0.493598 0.813079 O\n0.693601 0.527736 0.818786 O\n0.247355 0.449685 0.890137 O\n",
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"formula_full": "Li8 Mn2 V2 P6 O24",
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{
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"structure_string": "Ca8 Cu4\n1.0\n4.149228 0.000000 0.000000\n0.000000 6.032521 0.000000\n0.000000 0.000000 14.502155\nCa Cu\n8 4\ndirect\n0.750000 0.131089 0.834294 Ca\n0.250000 0.868911 0.165706 Ca\n0.750000 0.631089 0.665706 Ca\n0.250000 0.368911 0.334294 Ca\n0.750000 0.367814 0.091968 Ca\n0.250000 0.632186 0.908032 Ca\n0.750000 0.867814 0.408032 Ca\n0.250000 0.132186 0.591968 Ca\n0.750000 0.389033 0.483470 Cu\n0.250000 0.610967 0.516530 Cu\n0.750000 0.889033 0.016530 Cu\n0.250000 0.110967 0.983470 Cu\n",
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"formula_full": "Ca8 Cu4",
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{
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"created_at": "2022-09-04T14:47:17.489851Z",
"structure_string": "Pr2 Fe2 As2 O2\n1.0\n4.094889 0.000000 0.000000\n0.000000 4.094889 0.000000\n0.000000 0.000000 9.258722\nPr Fe As O\n2 2 2 2\ndirect\n0.000000 0.500000 0.871431 Pr\n0.500000 0.000000 0.128569 Pr\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.323417 As\n0.500000 0.000000 0.676583 As\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
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{
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"structure_string": "Ba38 Na58 Li26 H1\n1.0\n-13.705475 -13.705475 -0.000000\n-13.705475 -0.000000 -13.705475\n0.000000 -13.705475 -13.705475\nBa Na Li H\n38 58 26 1\ndirect\n0.000000 -0.000000 0.000000 Ba\n0.843798 0.843798 0.843798 Ba\n0.843798 0.843798 0.468606 Ba\n0.843798 0.468606 0.843798 Ba\n0.468606 0.843798 0.843798 Ba\n0.750000 0.750000 0.750000 Ba\n0.457914 0.225727 0.858444 Ba\n0.457914 0.858444 0.457914 Ba\n0.457914 0.457914 0.225727 Ba\n0.457914 0.225727 0.457914 Ba\n0.457914 0.858444 0.225727 Ba\n0.457914 0.457914 0.858444 Ba\n0.225727 0.457914 0.457914 Ba\n0.858444 0.457914 0.225727 Ba\n0.225727 0.457914 0.858444 Ba\n0.858444 0.457914 0.457914 Ba\n0.225727 0.858444 0.457914 Ba\n0.858444 0.225727 0.457914 Ba\n0.221913 0.592696 0.592696 Ba\n0.592696 0.221913 0.592696 Ba\n0.592696 0.592696 0.221913 Ba\n0.592696 0.592696 0.592696 Ba\n0.003090 0.003090 0.620711 Ba\n0.003090 0.620711 0.373109 Ba\n0.003090 0.373109 0.003090 Ba\n0.003090 0.003090 0.373109 Ba\n0.003090 0.620711 0.003090 Ba\n0.003090 0.373109 0.620711 Ba\n0.620711 0.003090 0.003090 Ba\n0.373109 0.003090 0.620711 Ba\n0.620711 0.003090 0.373109 Ba\n0.373109 0.003090 0.003090 Ba\n0.620711 0.373109 0.003090 Ba\n0.373109 0.620711 0.003090 Ba\n0.094711 0.094711 0.715868 Ba\n0.094711 0.715868 0.094711 Ba\n0.094711 0.094711 0.094711 Ba\n0.715868 0.094711 0.094711 Ba\n0.860493 0.860493 0.044352 Na\n0.860493 0.044352 0.234662 Na\n0.860493 0.234662 0.860493 Na\n0.860493 0.860493 0.234662 Na\n0.860493 0.044352 0.860493 Na\n0.860493 0.234662 0.044352 Na\n0.044352 0.860493 0.860493 Na\n0.234662 0.860493 0.044352 Na\n0.044352 0.860493 0.234662 Na\n0.234662 0.860493 0.860493 Na\n0.044352 0.234662 0.860493 Na\n0.234662 0.044352 0.860493 Na\n0.605919 0.986632 0.801530 Na\n0.605919 0.801530 0.605919 Na\n0.605919 0.605919 0.986632 Na\n0.605919 0.986632 0.605919 Na\n0.605919 0.801530 0.986632 Na\n0.605919 0.605919 0.801530 Na\n0.986632 0.605919 0.605919 Na\n0.801530 0.605919 0.986632 Na\n0.986632 0.605919 0.801530 Na\n0.801530 0.605919 0.605919 Na\n0.986632 0.801530 0.605919 Na\n0.801530 0.986632 0.605919 Na\n0.418169 0.107647 0.737092 Na\n0.418169 0.737092 0.737092 Na\n0.418169 0.737092 0.107647 Na\n0.107647 0.418169 0.737092 Na\n0.737092 0.418169 0.107647 Na\n0.737092 0.418169 0.737092 Na\n0.737092 0.737092 0.418169 Na\n0.737092 0.107647 0.418169 Na\n0.107647 0.737092 0.418169 Na\n0.737092 0.737092 0.107647 Na\n0.107647 0.737092 0.737092 Na\n0.737092 0.107647 0.737092 Na\n0.450056 0.450056 0.649831 Na\n0.450056 0.649831 0.450056 Na\n0.450056 0.450056 0.450056 Na\n0.649831 0.450056 0.450056 Na\n0.658679 0.341321 0.658679 Na\n0.658679 0.658679 0.341321 Na\n0.658679 0.341321 0.341321 Na\n0.341321 0.658679 0.341321 Na\n0.341321 0.658679 0.658679 Na\n0.341321 0.341321 0.658679 Na\n0.668451 0.866667 0.232441 Na\n0.668451 0.232441 0.232441 Na\n0.668451 0.232441 0.866667 Na\n0.866667 0.668451 0.232441 Na\n0.232441 0.668451 0.866667 Na\n0.232441 0.668451 0.232441 Na\n0.232441 0.232441 0.668451 Na\n0.232441 0.866667 0.668451 Na\n0.866667 0.232441 0.668451 Na\n0.232441 0.232441 0.866667 Na\n0.866667 0.232441 0.232441 Na\n0.232441 0.866667 0.232441 Na\n0.112834 0.112834 0.387166 Li\n0.112834 0.387166 0.387166 Li\n0.112834 0.387166 0.112834 Li\n0.387166 0.112834 0.112834 Li\n0.387166 0.112834 0.387166 Li\n0.387166 0.387166 0.112834 Li\n0.503208 0.041879 0.227457 Li\n0.503208 0.227457 0.227457 Li\n0.503208 0.227457 0.041879 Li\n0.041879 0.503208 0.227457 Li\n0.227457 0.503208 0.041879 Li\n0.227457 0.503208 0.227457 Li\n0.227457 0.227457 0.503208 Li\n0.227457 0.041879 0.503208 Li\n0.041879 0.227457 0.503208 Li\n0.227457 0.227457 0.041879 Li\n0.041879 0.227457 0.227457 Li\n0.227457 0.041879 0.227457 Li\n0.318460 0.318460 0.044621 Li\n0.318460 0.044621 0.318460 Li\n0.318460 0.318460 0.318460 Li\n0.044621 0.318460 0.318460 Li\n0.367271 0.210910 0.210910 Li\n0.210910 0.367271 0.210910 Li\n0.210910 0.210910 0.367271 Li\n0.210910 0.210910 0.210910 Li\n0.250000 0.250000 0.250000 H\n",
"nsites": 123,
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"elements": [
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],
"chemical_system": "Ba-H-Li-Na",
"density": 2.171526903132354,
"density_atomic": 0.02388871781853736,
"volume": 5148.874080824608,
"volume_molar": 25.209141845724723,
"formula_full": "Ba38 Na58 Li26 H1",
"formula_reduced": "Ba38Na58Li26H",
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"energy": -203.47078034,
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"energy_uncorrected": -203.29178034,
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"updated_at": "2021-11-28T01:38:00.031000Z",
"spacegroup": 216
},
{
"id": "mp-20563",
"created_at": "2022-09-04T14:47:17.507387Z",
"structure_string": "Ba1 Co2 As2\n1.0\n-1.995498 1.995498 6.322522\n1.995498 -1.995498 6.322522\n1.995498 1.995498 -6.322522\nBa Co As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Co\n0.654279 0.654279 0.000000 As\n0.345721 0.345721 0.000000 As\n",
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],
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"volume": 100.70544067490076,
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"formula_full": "Ba1 Co2 As2",
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"energy": -28.53190695,
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},
{
"id": "mp-23787",
"created_at": "2022-09-04T14:47:16.648160Z",
"structure_string": "Na4 Zn2 H16 S4 O24\n1.0\n8.372351 0.000000 0.000000\n0.000000 5.574865 0.000000\n0.000000 1.824288 11.021439\nNa Zn H S O\n4 2 16 4 24\ndirect\n0.927354 0.881066 0.361860 Na\n0.072646 0.118934 0.638140 Na\n0.572646 0.881066 0.861860 Na\n0.427354 0.118934 0.138140 Na\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.272568 0.755131 0.012229 H\n0.772568 0.244869 0.487771 H\n0.727432 0.244869 0.987771 H\n0.227432 0.755131 0.512229 H\n0.195474 0.671469 0.138696 H\n0.695474 0.328531 0.361304 H\n0.804526 0.328531 0.861304 H\n0.304526 0.671469 0.638696 H\n0.863937 0.228866 0.154709 H\n0.363937 0.771134 0.345291 H\n0.053467 0.236769 0.182045 H\n0.553467 0.763231 0.317955 H\n0.946533 0.763231 0.817955 H\n0.446533 0.236769 0.682045 H\n0.136063 0.771134 0.845291 H\n0.636063 0.228866 0.654709 H\n0.211865 0.377909 0.363736 S\n0.711865 0.622091 0.136264 S\n0.788135 0.622091 0.636264 S\n0.288135 0.377909 0.863736 S\n0.915201 0.782698 0.577498 O\n0.084799 0.217302 0.422502 O\n0.130194 0.317175 0.922009 O\n0.584799 0.782698 0.077498 O\n0.869806 0.682825 0.077991 O\n0.369806 0.317175 0.422009 O\n0.323307 0.639868 0.872983 O\n0.823307 0.360132 0.627017 O\n0.676693 0.360132 0.127017 O\n0.176693 0.639868 0.372983 O\n0.036380 0.870765 0.836159 O\n0.536380 0.129235 0.663841 O\n0.963620 0.129235 0.163841 O\n0.463620 0.870765 0.336159 O\n0.285495 0.819283 0.577817 O\n0.785495 0.180717 0.922183 O\n0.714505 0.180717 0.422183 O\n0.214505 0.819283 0.077817 O\n0.220835 0.360469 0.230460 O\n0.720835 0.639531 0.269540 O\n0.779165 0.639531 0.769540 O\n0.279165 0.360469 0.730460 O\n0.630194 0.682825 0.577991 O\n0.415201 0.217302 0.922502 O\n",
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}
]
}