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{
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{
"id": "mp-777330",
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"structure_string": "Li4 V2 Fe3 Co3 O16\n1.0\n5.770697 0.012147 -0.065305\n-2.874843 4.978209 0.000463\n-0.104487 -0.059381 9.390232\nLi V Fe Co O\n4 2 3 3 16\ndirect\n0.329367 0.664603 0.899360 Li\n0.009701 0.004895 0.993248 Li\n0.012483 0.006169 0.492186 Li\n0.667175 0.333655 0.393486 Li\n0.332255 0.666214 0.499614 V\n0.664371 0.332083 0.003066 V\n0.645276 0.822702 0.222528 Fe\n0.824798 0.644561 0.719991 Fe\n0.825419 0.180430 0.719772 Fe\n0.176553 0.831675 0.213330 Co\n0.176582 0.344826 0.213368 Co\n0.348567 0.174562 0.713615 Co\n0.180332 0.832136 0.593323 O\n0.050597 0.525229 0.332358 O\n0.325465 0.662801 0.107308 O\n0.008609 0.004285 0.299978 O\n0.007822 0.004462 0.797276 O\n0.180215 0.348031 0.593322 O\n0.467994 0.960428 0.344612 O\n0.467883 0.507642 0.344594 O\n0.343059 0.171538 0.101539 O\n0.655463 0.828070 0.583684 O\n0.508979 0.467344 0.844870 O\n0.508851 0.041622 0.844827 O\n0.660194 0.329510 0.602161 O\n0.831219 0.655020 0.090650 O\n0.959666 0.479723 0.853054 O\n0.831106 0.176086 0.090718 O\n",
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{
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"structure_string": "Mg1 Nb1 Rh2\n1.0\n0.000000 3.158793 3.158793\n3.158793 0.000000 3.158793\n3.158793 3.158793 0.000000\nMg Nb Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Nb\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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},
{
"id": "mp-752969",
"created_at": "2022-09-04T14:46:26.226376Z",
"structure_string": "Li2 Ti1 Cr1 O4\n1.0\n5.222520 -0.002274 -0.001985\n8.776049 5.649915 -0.013743\n8.775783 4.109513 2.508965\nLi Ti Cr O\n2 1 1 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Ti\n0.500002 0.499999 0.500000 Cr\n0.250238 0.000036 0.239838 O\n0.243176 0.500166 0.244634 O\n0.749761 0.999965 0.760162 O\n0.756824 0.499835 0.755366 O\n",
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"formula_full": "Li2 Ti1 Cr1 O4",
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{
"id": "mp-541735",
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"structure_string": "K8 Ti6 S28\n1.0\n4.053249 10.652307 0.000000\n-4.053249 10.652307 0.000000\n0.000000 5.208139 12.203301\nK Ti S\n8 6 28\ndirect\n0.024008 0.379055 0.887177 K\n0.620945 0.975992 0.612823 K\n0.975992 0.620945 0.112823 K\n0.379055 0.024008 0.387177 K\n0.189575 0.669458 0.647325 K\n0.330542 0.810425 0.852675 K\n0.810425 0.330542 0.352675 K\n0.669458 0.189575 0.147325 K\n0.922136 0.412595 0.583901 Ti\n0.587405 0.077864 0.916099 Ti\n0.077864 0.587405 0.416099 Ti\n0.412595 0.922136 0.083901 Ti\n0.763360 0.236640 0.750000 Ti\n0.236640 0.763360 0.250000 Ti\n0.988499 0.568608 0.602356 S\n0.431392 0.011501 0.897644 S\n0.011501 0.431392 0.397644 S\n0.568608 0.988499 0.102356 S\n0.658943 0.480114 0.581108 S\n0.519886 0.341057 0.918892 S\n0.341057 0.519886 0.418892 S\n0.480114 0.658943 0.081108 S\n0.756100 0.434351 0.790974 S\n0.565649 0.243900 0.709026 S\n0.243900 0.565649 0.209026 S\n0.434351 0.756100 0.290974 S\n0.070834 0.100753 0.631246 S\n0.899247 0.929166 0.868754 S\n0.929166 0.899247 0.368754 S\n0.100753 0.070834 0.131246 S\n0.882677 0.193315 0.896303 S\n0.806685 0.117323 0.603697 S\n0.117323 0.806685 0.103697 S\n0.193315 0.882677 0.396303 S\n0.845496 0.810180 0.834910 S\n0.189820 0.154504 0.665090 S\n0.154504 0.189820 0.165090 S\n0.810180 0.845496 0.334910 S\n0.307119 0.400085 0.898410 S\n0.599915 0.692881 0.601590 S\n0.692881 0.599915 0.101590 S\n0.400085 0.307119 0.398410 S\n",
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"volume": 1053.7904967095046,
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"formula_full": "K8 Ti6 S28",
"formula_reduced": "K4Ti3S14",
"formula_anonymous": "A3B4C14",
"energy": -227.97707783,
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"updated_at": "2021-11-28T01:37:37.381000Z",
"spacegroup": 15
},
{
"id": "mp-1228107",
"created_at": "2022-09-04T14:46:26.241931Z",
"structure_string": "Ba6 Mn2 Zn1 Cl6 F12\n1.0\n5.121723 -8.871085 0.000000\n5.121723 8.871085 0.000000\n0.000000 0.000000 5.930763\nBa Mn Zn Cl F\n6 2 1 6 12\ndirect\n0.402727 0.091696 0.749944 Ba\n0.688970 0.597273 0.749944 Ba\n0.908304 0.311030 0.749944 Ba\n0.597273 0.908304 0.250056 Ba\n0.311030 0.402727 0.250056 Ba\n0.091696 0.688970 0.250056 Ba\n0.666667 0.333333 0.249230 Mn\n0.333333 0.666667 0.750770 Mn\n0.000000 0.000000 0.000000 Zn\n0.222279 0.049068 0.235030 Cl\n0.826789 0.777721 0.235030 Cl\n0.950932 0.173211 0.235030 Cl\n0.777721 0.950932 0.764970 Cl\n0.173211 0.222279 0.764970 Cl\n0.049068 0.826789 0.764970 Cl\n0.519493 0.358808 0.013311 F\n0.839315 0.480507 0.013311 F\n0.641192 0.160685 0.013311 F\n0.481796 0.642371 0.513465 F\n0.160575 0.518204 0.513465 F\n0.357629 0.839425 0.513465 F\n0.480507 0.641192 0.986689 F\n0.160685 0.519493 0.986689 F\n0.358808 0.839315 0.986689 F\n0.518204 0.357629 0.486535 F\n0.839425 0.481796 0.486535 F\n0.642371 0.160575 0.486535 F\n",
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],
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"formula_full": "Ba6 Mn2 Zn1 Cl6 F12",
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"spacegroup": 147
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{
"id": "mp-1037606",
"created_at": "2022-09-04T14:46:26.247814Z",
"structure_string": "Mg30 Fe1 Si1 O32\n1.0\n8.559958 0.000000 0.000000\n0.000000 8.559958 0.000000\n0.000000 0.000000 8.543386\nMg Fe Si O\n30 1 1 32\ndirect\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.248655 0.248655 0.000000 Mg\n0.751345 0.248655 0.000000 Mg\n0.248655 0.751345 0.000000 Mg\n0.751345 0.751345 0.000000 Mg\n0.250107 0.250107 0.500000 Mg\n0.749893 0.250107 0.500000 Mg\n0.250107 0.749893 0.500000 Mg\n0.749893 0.749893 0.500000 Mg\n0.251229 0.000000 0.250107 Mg\n0.748771 0.000000 0.250107 Mg\n0.248889 0.500000 0.250920 Mg\n0.751111 0.500000 0.250920 Mg\n0.251229 0.000000 0.749893 Mg\n0.748771 0.000000 0.749893 Mg\n0.248889 0.500000 0.749080 Mg\n0.751111 0.500000 0.749080 Mg\n0.000000 0.251229 0.250107 Mg\n0.500000 0.248889 0.250920 Mg\n0.000000 0.748771 0.250107 Mg\n0.500000 0.751111 0.250920 Mg\n0.000000 0.251229 0.749893 Mg\n0.500000 0.248889 0.749080 Mg\n0.000000 0.748771 0.749893 Mg\n0.500000 0.751111 0.749080 Mg\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.251352 O\n0.500000 0.000000 0.251719 O\n0.000000 0.500000 0.251719 O\n0.500000 0.500000 0.259737 O\n0.000000 0.000000 0.748648 O\n0.500000 0.000000 0.748281 O\n0.000000 0.500000 0.748281 O\n0.500000 0.500000 0.740263 O\n0.250115 0.250115 0.249541 O\n0.749885 0.250115 0.249541 O\n0.250115 0.749885 0.249541 O\n0.749885 0.749885 0.249541 O\n0.250115 0.250115 0.750459 O\n0.749885 0.250115 0.750459 O\n0.250115 0.749885 0.750459 O\n0.749885 0.749885 0.750459 O\n0.254713 0.000000 0.000000 O\n0.745287 0.000000 0.000000 O\n0.241101 0.500000 0.000000 O\n0.758899 0.500000 0.000000 O\n0.249679 0.000000 0.500000 O\n0.750321 0.000000 0.500000 O\n0.248980 0.500000 0.500000 O\n0.751020 0.500000 0.500000 O\n0.000000 0.254713 0.000000 O\n0.500000 0.241101 0.000000 O\n0.000000 0.745287 0.000000 O\n0.500000 0.758899 0.000000 O\n0.000000 0.249679 0.500000 O\n0.500000 0.248980 0.500000 O\n0.000000 0.750321 0.500000 O\n0.500000 0.751020 0.500000 O\n",
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{
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"structure_string": "Sr8 Ni4 Te4 O24\n1.0\n3.238651 -4.660303 5.685338\n1.654800 4.636475 8.432717\n-6.542919 -4.660303 0.046311\nSr Ni Te O\n8 4 4 24\ndirect\n0.627016 0.250183 0.377199 Sr\n0.877016 0.750183 0.627199 Sr\n0.127016 0.250183 0.877199 Sr\n0.377016 0.750183 0.127199 Sr\n0.872984 0.749817 0.122801 Sr\n0.122984 0.249817 0.372801 Sr\n0.372984 0.749817 0.622801 Sr\n0.622984 0.249817 0.872801 Sr\n0.750000 0.500000 0.250000 Ni\n0.000000 0.000000 0.500000 Ni\n0.250000 0.500000 0.750000 Ni\n0.500000 0.000000 0.000000 Ni\n0.500000 0.000000 0.500000 Te\n0.750000 0.500000 0.750000 Te\n0.000000 0.000000 0.000000 Te\n0.250000 0.500000 0.250000 Te\n0.651659 0.759564 0.411223 O\n0.901659 0.259564 0.661223 O\n0.151659 0.759564 0.911223 O\n0.401659 0.259564 0.161223 O\n0.848341 0.240436 0.088777 O\n0.098341 0.740436 0.338777 O\n0.348341 0.240436 0.588777 O\n0.598341 0.740436 0.838777 O\n0.768847 0.465990 0.492376 O\n0.018847 0.965990 0.742376 O\n0.268847 0.465990 0.992376 O\n0.518847 0.965990 0.242376 O\n0.473614 0.534010 0.265164 O\n0.723614 0.034010 0.515164 O\n0.973614 0.534010 0.765164 O\n0.223614 0.034010 0.015164 O\n0.731153 0.534010 0.007624 O\n0.981153 0.034010 0.257624 O\n0.231153 0.534010 0.507624 O\n0.481153 0.034010 0.757624 O\n0.026386 0.465990 0.234836 O\n0.276386 0.965990 0.484836 O\n0.526386 0.465990 0.734836 O\n0.776386 0.965990 0.984836 O\n",
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{
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"structure_string": "Ba8 Cd4 Ge40\n1.0\n7.793041 -7.795627 0.000000\n7.793041 7.795627 0.000000\n0.000000 0.000000 10.955655\nBa Cd Ge\n8 4 40\ndirect\n0.500435 0.999366 0.250000 Ba\n0.999366 0.500435 0.750000 Ba\n0.755247 0.503012 0.250000 Ba\n0.503012 0.755247 0.750000 Ba\n0.997354 0.997354 0.500000 Ba\n0.245105 0.502825 0.250000 Ba\n0.502825 0.245105 0.750000 Ba\n0.997354 0.997354 0.000000 Ba\n0.499799 0.499799 0.500000 Cd\n0.249573 0.000080 0.750000 Cd\n0.000080 0.249573 0.250000 Cd\n0.499799 0.499799 0.000000 Cd\n0.499883 0.698104 0.364500 Ge\n0.621221 0.000120 0.571424 Ge\n0.820741 0.879426 0.250000 Ge\n0.499863 0.302210 0.135545 Ge\n0.389167 0.000065 0.950510 Ge\n0.199785 0.110689 0.250000 Ge\n0.499863 0.302210 0.364455 Ge\n0.389167 0.000065 0.549490 Ge\n0.499883 0.698104 0.135500 Ge\n0.621221 0.000120 0.928576 Ge\n0.799706 0.110663 0.250000 Ge\n0.178627 0.879239 0.250000 Ge\n0.698104 0.499883 0.864500 Ge\n0.000120 0.621221 0.071424 Ge\n0.879426 0.820741 0.750000 Ge\n0.302210 0.499863 0.635545 Ge\n0.000065 0.389167 0.450510 Ge\n0.110689 0.199785 0.750000 Ge\n0.302210 0.499863 0.864455 Ge\n0.000065 0.389167 0.049490 Ge\n0.698104 0.499883 0.635500 Ge\n0.000120 0.621221 0.428576 Ge\n0.110663 0.799706 0.750000 Ge\n0.879239 0.178627 0.750000 Ge\n0.684943 0.820427 0.433045 Ge\n0.316706 0.184280 0.066619 Ge\n0.316706 0.184280 0.433381 Ge\n0.684943 0.820427 0.066955 Ge\n0.681780 0.180983 0.063436 Ge\n0.313797 0.817041 0.429923 Ge\n0.313797 0.817041 0.070077 Ge\n0.681780 0.180983 0.436564 Ge\n0.820427 0.684943 0.933045 Ge\n0.184280 0.316706 0.566619 Ge\n0.184280 0.316706 0.933381 Ge\n0.820427 0.684943 0.566955 Ge\n0.180983 0.681780 0.563436 Ge\n0.817041 0.313797 0.929923 Ge\n0.817041 0.313797 0.570077 Ge\n0.180983 0.681780 0.936564 Ge\n",
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