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{
"id": "mp-1275135",
"created_at": "2022-09-04T14:46:35.136398Z",
"structure_string": "Li8 Mn4 O8 F4\n1.0\n2.186576 2.293034 4.024449\n-2.184248 6.881232 -4.024403\n-3.878739 0.000904 4.134470\nLi Mn O F\n8 4 8 4\ndirect\n0.978153 0.332107 0.088615 Li\n0.477808 0.832050 0.088557 Li\n0.991204 0.345276 0.588392 Li\n0.490593 0.844842 0.588735 Li\n0.508912 0.154816 0.411339 Li\n0.009353 0.655112 0.411312 Li\n0.521993 0.167917 0.911389 Li\n0.022015 0.667915 0.911208 Li\n0.999130 0.999519 0.750203 Mn\n0.501040 0.500585 0.249875 Mn\n0.499536 0.499239 0.750006 Mn\n0.000528 0.000588 0.250222 Mn\n0.731909 0.426771 0.422910 O\n0.231550 0.926644 0.423041 O\n0.725971 0.420841 0.922744 O\n0.225628 0.920780 0.923046 O\n0.774091 0.079241 0.077261 O\n0.274245 0.579146 0.077107 O\n0.768064 0.073259 0.577259 O\n0.268380 0.573356 0.576972 O\n0.249921 0.249963 0.749933 F\n0.749819 0.749961 0.750014 F\n0.250119 0.250036 0.249940 F\n0.750038 0.750036 0.249920 F\n",
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"formula_full": "Li8 Mn4 O8 F4",
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{
"id": "mp-631440",
"created_at": "2022-09-04T14:43:23.521189Z",
"structure_string": "Bi1 Te1 Ir1\n1.0\n0.000000 3.444094 3.444094\n3.444094 0.000000 3.444094\n3.444094 3.444094 0.000000\nBi Te Ir\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Bi\n0.500000 0.500000 0.500000 Te\n0.000000 0.000000 0.000000 Ir\n",
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"elements": [
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"volume": 81.70619463129277,
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"formula_full": "Bi1 Te1 Ir1",
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"formula_anonymous": "ABC",
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"total_magnetization": 3.4e-06,
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"updated_at": "2021-11-28T01:36:17.966000Z",
"spacegroup": 216
},
{
"id": "mp-8570",
"created_at": "2022-09-04T14:43:08.180359Z",
"structure_string": "Ba12 Zr8 S28\n1.0\n7.170910 0.000000 0.000000\n0.000000 7.170910 0.000000\n0.000000 0.000000 25.547619\nBa Zr S\n12 8 28\ndirect\n0.254791 0.745209 0.500000 Ba\n0.754791 0.754791 0.000000 Ba\n0.245209 0.245209 0.000000 Ba\n0.745209 0.254791 0.500000 Ba\n0.765318 0.234682 0.681115 Ba\n0.234682 0.765318 0.681115 Ba\n0.234682 0.765318 0.318885 Ba\n0.734682 0.734682 0.181115 Ba\n0.265318 0.265318 0.181115 Ba\n0.734682 0.734682 0.818885 Ba\n0.265318 0.265318 0.818885 Ba\n0.765318 0.234682 0.318885 Ba\n0.749068 0.749068 0.599897 Zr\n0.250932 0.250932 0.599897 Zr\n0.749068 0.749068 0.400103 Zr\n0.249068 0.750932 0.099897 Zr\n0.750932 0.249068 0.099897 Zr\n0.750932 0.249068 0.900103 Zr\n0.249068 0.750932 0.900103 Zr\n0.250932 0.250932 0.400103 Zr\n0.000000 0.500000 0.404267 S\n0.000000 0.500000 0.904267 S\n0.500000 0.000000 0.095733 S\n0.500000 0.000000 0.595733 S\n0.000000 0.500000 0.595733 S\n0.000000 0.500000 0.095733 S\n0.500000 0.000000 0.904267 S\n0.500000 0.000000 0.404267 S\n0.500000 0.500000 0.612714 S\n0.000000 0.000000 0.112714 S\n0.000000 0.000000 0.887286 S\n0.500000 0.500000 0.387286 S\n0.786002 0.786002 0.697915 S\n0.213998 0.213998 0.697915 S\n0.786002 0.786002 0.302085 S\n0.286002 0.713998 0.197915 S\n0.713998 0.286002 0.197915 S\n0.713998 0.286002 0.802085 S\n0.286002 0.713998 0.802085 S\n0.213998 0.213998 0.302085 S\n0.000000 0.000000 0.418175 S\n0.500000 0.500000 0.918175 S\n0.500000 0.500000 0.081825 S\n0.000000 0.000000 0.581825 S\n0.293983 0.293983 0.500000 S\n0.206017 0.793983 0.000000 S\n0.793983 0.206017 0.000000 S\n0.706017 0.706017 0.500000 S\n",
"nsites": 48,
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"elements": [
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"Zr",
"S"
],
"chemical_system": "Ba-S-Zr",
"density": 4.140306572163254,
"density_atomic": 0.03653778895531484,
"volume": 1313.708392664462,
"volume_molar": 16.481951787955712,
"formula_full": "Ba12 Zr8 S28",
"formula_reduced": "Ba3Zr2S7",
"formula_anonymous": "A2B3C7",
"energy": -310.42776228,
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"total_magnetization": 3.4e-06,
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"updated_at": "2021-11-28T01:36:03.143000Z",
"spacegroup": 136
},
{
"id": "mp-757681",
"created_at": "2022-09-04T14:44:09.431325Z",
"structure_string": "Li4 Ni4 P4 O16\n1.0\n0.000023 -0.000249 4.924819\n9.955150 -0.000354 0.000045\n-0.000237 6.995308 -0.000354\nLi Ni P O\n4 4 4 16\ndirect\n0.242377 0.159502 0.994736 Li\n0.742386 0.340502 0.494777 Li\n0.242388 0.659500 0.505311 Li\n0.742394 0.840476 0.005171 Li\n0.731775 0.354911 0.992192 Ni\n0.232105 0.644997 0.007961 Ni\n0.231618 0.145074 0.492227 Ni\n0.731685 0.854983 0.507790 Ni\n0.752125 0.096367 0.751794 P\n0.252217 0.403600 0.251818 P\n0.752379 0.596409 0.748186 P\n0.252132 0.903635 0.248123 P\n0.199277 0.057477 0.235453 O\n0.699419 0.442591 0.735486 O\n0.199376 0.557396 0.264577 O\n0.699267 0.942569 0.764513 O\n0.062196 0.126594 0.746429 O\n0.562283 0.373384 0.246440 O\n0.062464 0.626584 0.753662 O\n0.562185 0.873412 0.253501 O\n0.627527 0.149584 0.560383 O\n0.127626 0.350396 0.060383 O\n0.627798 0.649595 0.939625 O\n0.127542 0.850428 0.439537 O\n0.630161 0.167075 0.929115 O\n0.130163 0.332919 0.429106 O\n0.630367 0.667125 0.570915 O\n0.130164 0.832915 0.070789 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 3.110464791950282,
"density_atomic": 0.08164190129638925,
"volume": 342.9611456297423,
"volume_molar": 7.376286764975596,
"formula_full": "Li4 Ni4 P4 O16",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
"energy": -196.82423751,
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"updated_at": "2021-11-28T01:36:25.949000Z",
"spacegroup": 33
},
{
"id": "mp-1287629",
"created_at": "2022-09-04T14:48:02.851321Z",
"structure_string": "Li4 Mn6 Nb2 O16\n1.0\n3.105289 -5.377727 0.000762\n6.118853 -0.052979 0.177578\n-2.762218 -1.595912 9.712489\nLi Mn Nb O\n4 6 2 16\ndirect\n0.306894 0.386244 0.570110 Li\n0.806869 0.386248 0.070114 Li\n0.192130 0.615747 0.930100 Li\n0.692078 0.615808 0.430107 Li\n0.750027 0.999192 0.750833 Mn\n0.250761 0.999244 0.750846 Mn\n0.002443 0.995137 0.498045 Mn\n0.250053 0.999214 0.250857 Mn\n0.750666 0.999295 0.250830 Mn\n0.502431 0.995166 0.997965 Mn\n0.752597 0.494848 0.746697 Nb\n0.252513 0.494865 0.246677 Nb\n0.094873 0.810284 0.637389 O\n0.594886 0.810231 0.137388 O\n0.405047 0.189925 0.863623 O\n0.905001 0.189999 0.363613 O\n0.863392 0.273176 0.871581 O\n0.363410 0.273179 0.371573 O\n0.648881 0.245604 0.638078 O\n0.148853 0.245614 0.138081 O\n0.105590 0.245707 0.638154 O\n0.605560 0.245654 0.138111 O\n0.394950 0.755791 0.862306 O\n0.894931 0.755798 0.362280 O\n0.849207 0.755803 0.862330 O\n0.349115 0.755872 0.362353 O\n0.633413 0.733173 0.629981 O\n0.133430 0.733182 0.129979 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Nb",
"O"
],
"chemical_system": "Li-Mn-Nb-O",
"density": 4.127733988235883,
"density_atomic": 0.08708987024066486,
"volume": 321.5069665694135,
"volume_molar": 6.914857885720082,
"formula_full": "Li4 Mn6 Nb2 O16",
"formula_reduced": "Li2Mn3NbO8",
"formula_anonymous": "AB2C3D8",
"energy": -227.14536376,
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"updated_at": "2021-11-28T01:38:19.460000Z",
"spacegroup": 8
},
{
"id": "mp-1026840",
"created_at": "2022-09-04T14:39:31.769195Z",
"structure_string": "Ba1 Li1 Mg14\n1.0\n6.643183 0.088315 0.000000\n-3.245108 5.620691 0.000000\n0.000000 0.000000 10.644677\nBa Li Mg\n1 1 14\ndirect\n0.160949 0.830474 0.125000 Ba\n0.172332 0.336166 0.125000 Li\n0.162133 0.331066 0.625000 Mg\n0.164756 0.832377 0.625000 Mg\n0.659132 0.336180 0.125000 Mg\n0.667565 0.331655 0.625000 Mg\n0.659132 0.822951 0.125000 Mg\n0.667565 0.835909 0.625000 Mg\n0.340552 0.177085 0.390069 Mg\n0.340552 0.177085 0.859931 Mg\n0.340552 0.663469 0.390069 Mg\n0.340552 0.663469 0.859931 Mg\n0.837080 0.168541 0.370753 Mg\n0.837080 0.168541 0.879247 Mg\n0.825034 0.662518 0.389438 Mg\n0.825034 0.662518 0.860562 Mg\n",
"nsites": 16,
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"elements": [
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],
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"density": 2.008898036512729,
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"formula_full": "Ba1 Li1 Mg14",
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"formula_anonymous": "ABC14",
"energy": -25.18868092,
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"updated_at": "2021-11-28T01:34:24.118000Z",
"spacegroup": 38
},
{
"id": "mp-29807",
"created_at": "2022-09-04T14:39:33.842706Z",
"structure_string": "Hf27 P16\n1.0\n-1.771905 9.322348 11.538002\n1.771905 -9.322348 11.538002\n1.771905 9.322348 -11.538002\nHf P\n27 16\ndirect\n0.013024 0.420033 0.592991 Hf\n0.986976 0.579967 0.407009 Hf\n0.172958 0.579967 0.592991 Hf\n0.827042 0.420033 0.407009 Hf\n0.215298 0.715298 0.500000 Hf\n0.784702 0.284702 0.500000 Hf\n0.353268 0.853268 0.500000 Hf\n0.646732 0.146732 0.500000 Hf\n0.583844 0.000000 0.583844 Hf\n0.416156 0.000000 0.416156 Hf\n0.000000 0.000000 0.000000 Hf\n0.529461 0.215405 0.314057 Hf\n0.470539 0.784595 0.685943 Hf\n0.098652 0.784595 0.314057 Hf\n0.901348 0.215405 0.685943 Hf\n0.316828 0.071178 0.245650 Hf\n0.683172 0.928822 0.754350 Hf\n0.174472 0.928822 0.245650 Hf\n0.825528 0.071178 0.754350 Hf\n0.315831 0.182570 0.133261 Hf\n0.684169 0.817430 0.866739 Hf\n0.950692 0.817430 0.133261 Hf\n0.049308 0.182570 0.866739 Hf\n0.522830 0.391430 0.131400 Hf\n0.477170 0.608570 0.868600 Hf\n0.739970 0.608570 0.131400 Hf\n0.260030 0.391430 0.868600 Hf\n0.138519 0.000000 0.138519 P\n0.861481 0.000000 0.861481 P\n0.691299 0.500000 0.191299 P\n0.308701 0.500000 0.808701 P\n0.560119 0.560119 0.000000 P\n0.439881 0.439881 0.000000 P\n0.875310 0.875310 0.000000 P\n0.124690 0.124690 0.000000 P\n0.611748 0.343218 0.268530 P\n0.388252 0.656782 0.731470 P\n0.925311 0.656782 0.268530 P\n0.074689 0.343218 0.731470 P\n0.361213 0.285483 0.075729 P\n0.638787 0.714517 0.924271 P\n0.790246 0.714517 0.075729 P\n0.209754 0.285483 0.924271 P\n",
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"elements": [
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"volume": 762.3534075467671,
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{
"id": "mp-1210585",
"created_at": "2022-09-04T14:41:01.754712Z",
"structure_string": "Mg1 Zn2 Sb2\n1.0\n2.192604 -3.797702 0.000000\n2.192604 3.797702 0.000000\n0.000000 0.000000 7.236050\nMg Zn Sb\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.333333 0.666667 0.620955 Zn\n0.666667 0.333333 0.379045 Zn\n0.333333 0.666667 0.234128 Sb\n0.666667 0.333333 0.765872 Sb\n",
"nsites": 5,
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],
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"volume": 120.50710134308738,
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"formula_full": "Mg1 Zn2 Sb2",
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"energy": -13.36690128,
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{
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"structure_string": "K2 Na1 Co1 F6\n1.0\n5.856912 0.000000 0.000000\n2.928456 5.072235 0.000000\n2.928456 1.690745 4.782149\nK Na Co F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Co\n0.226194 0.773806 0.226194 F\n0.773806 0.773806 0.226194 F\n0.773806 0.226194 0.773806 F\n0.773806 0.226194 0.226194 F\n0.226194 0.773806 0.773806 F\n0.226194 0.226194 0.773806 F\n",
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{
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"formula_full": "Li16 Fe2 O8 F4",
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"updated_at": "2021-11-28T01:34:51.628000Z",
"spacegroup": 2
},
{
"id": "mp-9996",
"created_at": "2022-09-04T14:43:49.784026Z",
"structure_string": "Si8 P16\n1.0\n3.448904 0.000000 0.000000\n0.000000 10.291385 0.000000\n0.000000 0.000000 15.964942\nSi P\n8 16\ndirect\n0.000000 0.588868 0.832716 Si\n0.000000 0.411132 0.167284 Si\n0.000000 0.088868 0.667284 Si\n0.000000 0.911132 0.332716 Si\n0.500000 0.805248 0.732443 Si\n0.500000 0.194752 0.267557 Si\n0.500000 0.305248 0.767557 Si\n0.500000 0.694752 0.232443 Si\n0.000000 0.671293 0.700888 P\n0.000000 0.328707 0.299112 P\n0.000000 0.171293 0.799112 P\n0.000000 0.828707 0.200888 P\n0.000000 0.757583 0.925626 P\n0.000000 0.242417 0.074374 P\n0.000000 0.257583 0.574374 P\n0.000000 0.742417 0.425626 P\n0.500000 0.873761 0.871942 P\n0.500000 0.126239 0.128058 P\n0.500000 0.373761 0.628058 P\n0.500000 0.626239 0.371942 P\n0.500000 0.959919 0.630421 P\n0.500000 0.040081 0.369579 P\n0.500000 0.459919 0.869579 P\n0.500000 0.540081 0.130421 P\n",
"nsites": 24,
"nelements": 2,
"elements": [
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],
"chemical_system": "P-Si",
"density": 2.110661776567977,
"density_atomic": 0.04235346683335852,
"volume": 566.6596336594829,
"volume_molar": 14.218766987114334,
"formula_full": "Si8 P16",
"formula_reduced": "SiP2",
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"updated_at": "2021-11-28T01:36:23.649000Z",
"spacegroup": 55
},
{
"id": "mp-1378966",
"created_at": "2022-09-04T14:47:23.893696Z",
"structure_string": "Li3 Fe2 P4 H1 O14\n1.0\n-5.118006 0.000000 0.000000\n2.514394 4.593428 0.000000\n-0.178928 -2.621968 -12.173460\nLi Fe P H O\n3 2 4 1 14\ndirect\n0.790023 0.194510 0.999175 Li\n0.000000 0.000000 0.500000 Li\n0.209977 0.805490 0.000825 Li\n0.864035 0.063103 0.231447 Fe\n0.135965 0.936897 0.768553 Fe\n0.706221 0.411441 0.372324 P\n0.463560 0.430339 0.143060 P\n0.536440 0.569661 0.856940 P\n0.293779 0.588559 0.627676 P\n0.500000 0.500000 0.500000 H\n0.851890 0.220922 0.366599 O\n0.706326 0.362153 0.121035 O\n0.145851 0.224134 0.098871 O\n0.429655 0.338058 0.274464 O\n0.544171 0.314657 0.476742 O\n0.462827 0.240924 0.886746 O\n0.911576 0.742070 0.349496 O\n0.088424 0.257930 0.650504 O\n0.537173 0.759076 0.113254 O\n0.455829 0.685343 0.523258 O\n0.570345 0.661942 0.725536 O\n0.854149 0.775866 0.901129 O\n0.293674 0.637847 0.878965 O\n0.148110 0.779078 0.633401 O\n",
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"volume": 286.188209230336,
"volume_molar": 7.1811069993225605,
"formula_full": "Li3 Fe2 P4 H1 O14",
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"updated_at": "2021-11-28T01:38:01.762000Z",
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}
]
}