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{
"id": "mp-1223513",
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"structure_string": "K1 Cu1 S3\n1.0\n4.176700 0.000000 0.000000\n0.000000 3.438944 0.000000\n0.000000 0.000000 7.610688\nK Cu S\n1 1 3\ndirect\n0.000000 0.000000 0.512978 K\n0.500000 0.000000 0.903737 Cu\n0.500000 0.500000 0.707035 S\n0.500000 0.500000 0.120411 S\n0.000000 0.000000 0.097839 S\n",
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{
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{
"id": "mp-1203696",
"created_at": "2022-09-04T14:39:18.897621Z",
"structure_string": "Na12 Cu4 P4 H4 Cl4 O20\n1.0\n0.000000 6.887045 0.000000\n0.000000 0.000000 8.552762\n11.203735 0.000000 0.000000\nNa Cu P H Cl O\n12 4 4 4 4 20\ndirect\n0.959297 0.091102 0.246221 Na\n0.540703 0.408898 0.746221 Na\n0.459297 0.908898 0.753779 Na\n0.040703 0.591102 0.253779 Na\n0.040703 0.908898 0.753779 Na\n0.459297 0.591102 0.253779 Na\n0.540703 0.091102 0.246221 Na\n0.959297 0.408898 0.746221 Na\n0.250000 0.782675 0.481746 Na\n0.250000 0.717325 0.981746 Na\n0.750000 0.217325 0.518254 Na\n0.750000 0.282675 0.018254 Na\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.250000 0.181596 0.540347 P\n0.250000 0.318404 0.040347 P\n0.750000 0.818404 0.459653 P\n0.750000 0.681596 0.959653 P\n0.250000 0.040646 0.373861 H\n0.250000 0.459354 0.873861 H\n0.750000 0.959354 0.626139 H\n0.750000 0.540646 0.126139 H\n0.250000 0.631745 0.724723 Cl\n0.250000 0.868255 0.224723 Cl\n0.750000 0.368255 0.275277 Cl\n0.750000 0.131745 0.775277 Cl\n0.750000 0.476051 0.576318 O\n0.750000 0.023949 0.076318 O\n0.250000 0.523949 0.423682 O\n0.250000 0.976051 0.923682 O\n0.064820 0.275214 0.568407 O\n0.435180 0.224786 0.068407 O\n0.564820 0.724786 0.431593 O\n0.935180 0.775214 0.931593 O\n0.935180 0.724786 0.431593 O\n0.564820 0.775214 0.931593 O\n0.435180 0.275214 0.568407 O\n0.064820 0.224786 0.068407 O\n0.250000 0.152562 0.394060 O\n0.250000 0.347438 0.894060 O\n0.750000 0.847438 0.605940 O\n0.750000 0.652562 0.105940 O\n0.250000 0.017658 0.596804 O\n0.250000 0.482342 0.096804 O\n0.750000 0.982342 0.403196 O\n0.750000 0.517658 0.903196 O\n",
"nsites": 48,
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"elements": [
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],
"chemical_system": "Cl-Cu-H-Na-O-P",
"density": 2.8176223674817926,
"density_atomic": 0.07273427290855448,
"volume": 659.9364794688775,
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"formula_full": "Na12 Cu4 P4 H4 Cl4 O20",
"formula_reduced": "Na3CuPHClO5",
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"energy": -267.33343886,
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"spacegroup": 62
},
{
"id": "mp-5279",
"created_at": "2022-09-04T14:39:18.899718Z",
"structure_string": "Ca6 Te2 O12\n1.0\n5.869553 0.000000 0.000000\n0.000000 5.629922 0.000000\n0.000000 5.595132 8.128507\nCa Te O\n6 2 12\ndirect\n0.553223 0.728219 0.255795 Ca\n0.053223 0.271781 0.244205 Ca\n0.446777 0.271781 0.744205 Ca\n0.946777 0.728219 0.755795 Ca\n0.500000 0.500000 0.000000 Ca\n0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.225931 0.757136 0.571865 O\n0.725931 0.242864 0.928135 O\n0.774069 0.242864 0.428135 O\n0.274069 0.757136 0.071865 O\n0.320668 0.331567 0.450334 O\n0.820668 0.668433 0.049666 O\n0.679332 0.668433 0.549666 O\n0.179332 0.331567 0.950334 O\n0.056796 0.109896 0.775458 O\n0.556796 0.890104 0.724542 O\n0.943204 0.890104 0.224542 O\n0.443204 0.109896 0.275458 O\n",
"nsites": 20,
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"elements": [
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"density": 4.251137724870489,
"density_atomic": 0.07445807519685106,
"volume": 268.60753446989224,
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"formula_full": "Ca6 Te2 O12",
"formula_reduced": "Ca3TeO6",
"formula_anonymous": "AB3C6",
"energy": -133.93827654,
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"updated_at": "2021-11-28T01:34:27.654000Z",
"spacegroup": 14
},
{
"id": "mp-801341",
"created_at": "2022-09-04T14:39:18.911503Z",
"structure_string": "Li4 Mn4 O4 F8\n1.0\n5.174635 0.000000 0.000000\n-2.579662 -4.527808 0.000000\n0.102098 2.884580 -9.421417\nLi Mn O F\n4 4 4 8\ndirect\n0.679095 0.783255 0.048772 Li\n0.320905 0.216745 0.951228 Li\n0.794147 0.220253 0.451155 Li\n0.205853 0.779747 0.548845 Li\n0.890799 0.796338 0.763796 Mn\n0.109201 0.203662 0.236204 Mn\n0.413432 0.814486 0.263687 Mn\n0.586568 0.185514 0.736313 Mn\n0.625992 0.328222 0.851770 O\n0.415794 0.001242 0.355623 O\n0.584206 0.998758 0.644377 O\n0.374008 0.671778 0.148230 O\n0.131925 0.318611 0.384286 F\n0.931358 0.989935 0.880751 F\n0.068642 0.010065 0.119249 F\n0.718307 0.311824 0.129656 F\n0.181306 0.277963 0.635564 F\n0.868075 0.681389 0.615714 F\n0.281693 0.688176 0.870344 F\n0.818694 0.722037 0.364436 F\n",
"nsites": 20,
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"elements": [
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"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.48671000215789,
"density_atomic": 0.0906037232966512,
"volume": 220.7414802868175,
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"formula_full": "Li4 Mn4 O4 F8",
"formula_reduced": "LiMnOF2",
"formula_anonymous": "ABCD2",
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{
"id": "mp-559934",
"created_at": "2022-09-04T14:39:18.918351Z",
"structure_string": "Li4 Zn4 P4 O16\n1.0\n5.036221 0.000000 0.000000\n0.000000 6.774319 0.000000\n0.000000 0.000000 10.172402\nLi Zn P O\n4 4 4 16\ndirect\n0.186182 0.713722 0.653467 Li\n0.686182 0.213722 0.846533 Li\n0.813818 0.213722 0.346533 Li\n0.313818 0.713722 0.153467 Li\n0.813888 0.713044 0.345398 Zn\n0.186112 0.213044 0.654602 Zn\n0.686112 0.713044 0.845398 Zn\n0.313888 0.213044 0.154602 Zn\n0.815672 0.463005 0.094495 P\n0.315672 0.963005 0.405505 P\n0.184328 0.963005 0.905505 P\n0.684328 0.463005 0.594495 P\n0.199924 0.772977 0.341066 O\n0.299844 0.151029 0.838762 O\n0.699924 0.272977 0.158934 O\n0.799844 0.651029 0.661238 O\n0.756970 0.466198 0.446109 O\n0.122061 0.461025 0.115389 O\n0.200156 0.151029 0.338762 O\n0.800076 0.272977 0.658934 O\n0.377939 0.461025 0.615389 O\n0.877939 0.961025 0.884611 O\n0.256970 0.966198 0.053891 O\n0.700156 0.651029 0.161238 O\n0.743030 0.466198 0.946109 O\n0.622061 0.961025 0.384611 O\n0.243030 0.966198 0.553891 O\n0.300076 0.772977 0.841066 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 3.202333378699753,
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"volume": 347.0515095346305,
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"formula_full": "Li4 Zn4 P4 O16",
"formula_reduced": "LiZnPO4",
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"spacegroup": 33
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{
"id": "mp-21429",
"created_at": "2022-09-04T14:39:19.015431Z",
"structure_string": "U1 Co2 Si2\n1.0\n-1.939485 1.939485 4.834957\n1.939485 -1.939485 4.834957\n1.939485 1.939485 -4.834957\nU Co Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 U\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Co\n0.623584 0.623584 0.000000 Si\n0.376416 0.376416 0.000000 Si\n",
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],
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"density": 9.405691671158475,
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"formula_full": "U1 Co2 Si2",
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{
"id": "mp-572634",
"created_at": "2022-09-04T14:39:18.673568Z",
"structure_string": "Al16 Ag8 Cl40 O8\n1.0\n11.544827 0.000000 0.000000\n0.000000 12.588428 0.000000\n0.000000 0.000000 13.319284\nAl Ag Cl O\n16 8 40 8\ndirect\n0.794270 0.540973 0.864534 Al\n0.514678 0.895198 0.997549 Al\n0.014678 0.604802 0.002451 Al\n0.705730 0.040973 0.864534 Al\n0.985322 0.395198 0.997549 Al\n0.205730 0.459027 0.135466 Al\n0.514678 0.604802 0.497549 Al\n0.985322 0.104802 0.497549 Al\n0.485322 0.395198 0.502451 Al\n0.294270 0.540973 0.635466 Al\n0.205730 0.040973 0.635466 Al\n0.705730 0.459027 0.364534 Al\n0.014678 0.895198 0.502451 Al\n0.294270 0.959027 0.135466 Al\n0.485322 0.104802 0.002451 Al\n0.794270 0.959027 0.364534 Al\n0.017932 0.348760 0.691700 Ag\n0.982068 0.651240 0.308300 Ag\n0.517932 0.348760 0.808300 Ag\n0.517932 0.151240 0.308300 Ag\n0.482068 0.651240 0.191700 Ag\n0.982068 0.848760 0.808300 Ag\n0.017932 0.151240 0.191700 Ag\n0.482068 0.848760 0.691700 Ag\n0.212353 0.288485 0.143181 Cl\n0.632508 0.016661 0.425749 Cl\n0.613850 0.689962 0.606510 Cl\n0.287647 0.711515 0.643181 Cl\n0.113850 0.689962 0.893490 Cl\n0.132508 0.016661 0.074251 Cl\n0.886150 0.189962 0.606510 Cl\n0.712353 0.288485 0.356819 Cl\n0.712353 0.211515 0.856819 Cl\n0.787647 0.788485 0.356819 Cl\n0.675399 0.970472 0.719365 Cl\n0.287647 0.788485 0.143181 Cl\n0.113850 0.810038 0.393490 Cl\n0.445812 0.793191 0.883923 Cl\n0.886150 0.310038 0.106510 Cl\n0.367492 0.983339 0.574251 Cl\n0.367492 0.516661 0.074251 Cl\n0.824601 0.470472 0.719365 Cl\n0.787647 0.711515 0.856819 Cl\n0.054188 0.293191 0.883923 Cl\n0.554188 0.206809 0.116077 Cl\n0.945812 0.793191 0.616077 Cl\n0.212353 0.211515 0.643181 Cl\n0.613850 0.810038 0.106510 Cl\n0.445812 0.706809 0.383923 Cl\n0.945812 0.706809 0.116077 Cl\n0.132508 0.483339 0.574251 Cl\n0.324601 0.470472 0.780635 Cl\n0.175399 0.529528 0.280635 Cl\n0.386150 0.310038 0.393490 Cl\n0.554188 0.293191 0.616077 Cl\n0.386150 0.189962 0.893490 Cl\n0.867492 0.983339 0.925749 Cl\n0.324601 0.029528 0.280635 Cl\n0.054188 0.206809 0.383923 Cl\n0.175399 0.970472 0.780635 Cl\n0.632508 0.483339 0.925749 Cl\n0.824601 0.029528 0.219365 Cl\n0.867492 0.516661 0.425749 Cl\n0.675399 0.529528 0.219365 Cl\n0.412000 0.988643 0.052668 O\n0.912000 0.988643 0.447332 O\n0.912000 0.511357 0.947332 O\n0.088000 0.488643 0.052668 O\n0.588000 0.011357 0.947332 O\n0.412000 0.511357 0.552668 O\n0.088000 0.011357 0.552668 O\n0.588000 0.488643 0.447332 O\n",
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"formula_full": "Al16 Ag8 Cl40 O8",
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"energy": -340.5859517,
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"spacegroup": 61
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{
"id": "mp-769039",
"created_at": "2022-09-04T14:39:18.675112Z",
"structure_string": "Dy6 Te3 O18\n1.0\n4.591050 -7.951931 0.000000\n4.591050 7.951931 0.000000\n0.000000 0.000000 5.216427\nDy Te O\n6 3 18\ndirect\n0.000000 0.620864 0.000000 Dy\n0.000000 0.283335 0.500000 Dy\n0.379136 0.379136 0.000000 Dy\n0.283335 0.000000 0.500000 Dy\n0.716665 0.716665 0.500000 Dy\n0.620864 0.000000 0.000000 Dy\n0.333333 0.666667 0.504007 Te\n0.000000 0.000000 0.000000 Te\n0.666667 0.333333 0.495993 Te\n0.079309 0.879102 0.789369 O\n0.223340 0.759146 0.290224 O\n0.133150 0.543012 0.717575 O\n0.409862 0.866850 0.717575 O\n0.240854 0.464194 0.290224 O\n0.120898 0.200208 0.789369 O\n0.200208 0.120898 0.210631 O\n0.535806 0.776660 0.290224 O\n0.456988 0.590138 0.717575 O\n0.799792 0.920691 0.789369 O\n0.464194 0.240854 0.709776 O\n0.590138 0.456988 0.282425 O\n0.543012 0.133150 0.282425 O\n0.776660 0.535806 0.709776 O\n0.920691 0.799792 0.210631 O\n0.759146 0.223340 0.709776 O\n0.866850 0.409862 0.282425 O\n0.879102 0.079309 0.210631 O\n",
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"formula_full": "Dy6 Te3 O18",
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}