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{
"id": "mp-1222810",
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"structure_string": "Li4 In2 P4 H2 O16\n1.0\n8.367902 0.000000 0.000000\n0.000000 4.892623 0.000000\n0.000000 1.801700 7.637773\nLi In P H O\n4 2 4 2 16\ndirect\n0.133232 0.635082 0.905919 Li\n0.365362 0.142913 0.411527 Li\n0.865362 0.857087 0.588473 Li\n0.633232 0.364918 0.094081 Li\n0.500200 0.750248 0.744684 In\n0.000200 0.249752 0.255316 In\n0.345645 0.115511 0.017437 P\n0.150969 0.609777 0.525373 P\n0.650969 0.390223 0.474627 P\n0.845645 0.884489 0.982563 P\n0.486275 0.795881 0.236088 H\n0.986275 0.204119 0.763912 H\n0.186627 0.246176 0.057283 O\n0.312657 0.746782 0.555953 O\n0.812657 0.253218 0.444047 O\n0.686627 0.753824 0.942717 O\n0.428815 0.991526 0.202218 O\n0.069630 0.481680 0.702159 O\n0.569630 0.518320 0.297841 O\n0.928815 0.008474 0.797782 O\n0.320350 0.883899 0.915689 O\n0.181036 0.388495 0.413891 O\n0.681036 0.611505 0.586109 O\n0.820350 0.116101 0.084311 O\n0.463355 0.340540 0.920220 O\n0.036848 0.838375 0.420301 O\n0.536849 0.161625 0.579699 O\n0.963355 0.659460 0.079780 O\n",
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"volume": 312.69798638801194,
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"formula_full": "Li4 In2 P4 H2 O16",
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{
"id": "mp-19851",
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"structure_string": "K2 In2 Te4\n1.0\n-4.396950 4.396950 3.715906\n4.396950 -4.396950 3.715906\n4.396950 4.396950 -3.715906\nK In Te\n2 2 4\ndirect\n0.750000 0.750000 0.000000 K\n0.250000 0.250000 0.000000 K\n0.250000 0.750000 0.500000 In\n0.750000 0.250000 0.500000 In\n0.175197 0.324803 0.500000 Te\n0.324803 0.824803 0.149605 Te\n0.675197 0.175197 0.850395 Te\n0.824803 0.675197 0.500000 Te\n",
"nsites": 8,
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"elements": [
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],
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"density": 4.728224743736314,
"density_atomic": 0.027839550720941728,
"volume": 287.3609592407023,
"volume_molar": 21.63160181845165,
"formula_full": "K2 In2 Te4",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:34:47.079000Z",
"spacegroup": 140
},
{
"id": "mp-1018694",
"created_at": "2022-09-04T14:40:15.390652Z",
"structure_string": "Er2 Zn2 Ga2\n1.0\n2.201510 -3.813127 0.000000\n2.201510 3.813127 0.000000\n0.000000 0.000000 7.062408\nEr Zn Ga\n2 2 2\ndirect\n0.000000 0.000000 0.499658 Er\n0.000000 0.000000 0.999658 Er\n0.666667 0.333333 0.213480 Zn\n0.333333 0.666667 0.713480 Zn\n0.666667 0.333333 0.780662 Ga\n0.333333 0.666667 0.280662 Ga\n",
"nsites": 6,
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"elements": [
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"density": 8.469606289956138,
"density_atomic": 0.05060186441811118,
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"formula_full": "Er2 Zn2 Ga2",
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"updated_at": "2021-11-28T01:34:59.443000Z",
"spacegroup": 186
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{
"id": "mp-867113",
"created_at": "2022-09-04T14:40:15.454208Z",
"structure_string": "Ca2 As1 Au1\n1.0\n0.000000 3.638552 3.638552\n3.638552 0.000000 3.638552\n3.638552 3.638552 0.000000\nCa As Au\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 As\n0.000000 0.000000 0.000000 Au\n",
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"density": 6.0677894042587095,
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"volume": 96.34202126114329,
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"formula_full": "Ca2 As1 Au1",
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"updated_at": "2021-11-28T01:34:57.420000Z",
"spacegroup": 225
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{
"id": "mp-20000",
"created_at": "2022-09-04T14:40:15.401832Z",
"structure_string": "Nd2 Ni4 Sn4\n1.0\n4.470849 0.000000 0.000000\n0.000000 4.470849 0.000000\n0.000000 0.000000 10.127700\nNd Ni Sn\n2 4 4\ndirect\n0.000000 0.500000 0.758578 Nd\n0.500000 0.000000 0.241422 Nd\n0.500000 0.000000 0.626548 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.373452 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.125350 Sn\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.500000 Sn\n0.500000 0.000000 0.874650 Sn\n",
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"elements": [
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"density": 8.18712226746739,
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"volume": 202.43743808071832,
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"formula_full": "Nd2 Ni4 Sn4",
"formula_reduced": "Nd(NiSn)2",
"formula_anonymous": "AB2C2",
"energy": -54.0069896,
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"spacegroup": 129
},
{
"id": "mp-1232076",
"created_at": "2022-09-04T14:40:15.409995Z",
"structure_string": "Er8 Mg4 Se16\n1.0\n3.982092 0.000000 0.000000\n0.000000 13.084907 0.000000\n0.000000 0.000000 13.924174\nEr Mg Se\n8 4 16\ndirect\n0.250000 0.113098 0.077235 Er\n0.750000 0.886902 0.922765 Er\n0.750000 0.386902 0.577235 Er\n0.250000 0.613098 0.422765 Er\n0.250000 0.144463 0.702720 Er\n0.750000 0.855537 0.297280 Er\n0.750000 0.355537 0.202720 Er\n0.250000 0.644463 0.797280 Er\n0.750000 0.117167 0.438910 Mg\n0.250000 0.882833 0.561090 Mg\n0.250000 0.382833 0.938910 Mg\n0.750000 0.617167 0.061090 Mg\n0.750000 0.016778 0.612321 Se\n0.250000 0.983222 0.387679 Se\n0.250000 0.483222 0.112321 Se\n0.750000 0.516778 0.887679 Se\n0.250000 0.032705 0.881471 Se\n0.750000 0.967295 0.118529 Se\n0.750000 0.467295 0.381471 Se\n0.250000 0.532705 0.618529 Se\n0.250000 0.218102 0.254824 Se\n0.750000 0.781898 0.745176 Se\n0.750000 0.281898 0.754824 Se\n0.250000 0.718102 0.245176 Se\n0.750000 0.256099 0.016248 Se\n0.250000 0.743901 0.983752 Se\n0.250000 0.243901 0.516248 Se\n0.750000 0.756099 0.483752 Se\n",
"nsites": 28,
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"Mg",
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],
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"volume": 725.5233120541287,
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"formula_full": "Er8 Mg4 Se16",
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"updated_at": "2021-11-28T01:34:54.578000Z",
"spacegroup": 62
},
{
"id": "mp-1204424",
"created_at": "2022-09-04T14:40:15.413656Z",
"structure_string": "Na12 As4 S16 O32\n1.0\n9.496072 0.000000 -1.620261\n0.000000 11.031847 0.000000\n0.154088 0.000000 11.869781\nNa As S O\n12 4 16 32\ndirect\n0.000000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.309121 0.917875 0.918408 Na\n0.690879 0.417875 0.581592 Na\n0.690879 0.082125 0.081592 Na\n0.309121 0.582125 0.418408 Na\n0.885415 0.370959 0.940536 Na\n0.114585 0.870959 0.559464 Na\n0.114585 0.629041 0.059464 Na\n0.885415 0.129041 0.440536 Na\n0.705742 0.794319 0.735157 As\n0.294258 0.294319 0.764843 As\n0.294258 0.205681 0.264843 As\n0.705742 0.705681 0.235157 As\n0.772666 0.078054 0.780904 S\n0.227334 0.578054 0.719096 S\n0.227334 0.921946 0.219096 S\n0.772666 0.421946 0.280904 S\n0.652446 0.692582 0.537193 S\n0.347554 0.192582 0.962807 S\n0.347554 0.307418 0.462807 S\n0.652446 0.807418 0.037193 S\n0.556596 0.702357 0.826845 S\n0.443404 0.202357 0.673155 S\n0.443404 0.297643 0.173155 S\n0.556596 0.797643 0.326845 S\n0.914491 0.608544 0.807480 S\n0.085509 0.108544 0.692520 S\n0.085509 0.391456 0.192520 S\n0.914491 0.891456 0.307480 S\n0.218340 0.380133 0.471462 O\n0.781660 0.880133 0.028538 O\n0.781660 0.619867 0.528538 O\n0.218340 0.119867 0.971462 O\n0.152743 0.672965 0.520834 O\n0.847257 0.172965 0.979166 O\n0.847257 0.327035 0.479166 O\n0.152743 0.827035 0.020834 O\n0.837205 0.129112 0.680694 O\n0.162795 0.629112 0.819306 O\n0.162795 0.870888 0.319306 O\n0.837205 0.370888 0.180694 O\n0.412516 0.066079 0.651015 O\n0.587484 0.566079 0.848985 O\n0.587484 0.933921 0.348985 O\n0.412516 0.433921 0.151015 O\n0.470780 0.112451 0.955359 O\n0.529220 0.612451 0.544641 O\n0.529220 0.887549 0.044641 O\n0.470780 0.387549 0.455359 O\n0.111802 0.988246 0.749774 O\n0.888198 0.488246 0.750226 O\n0.888198 0.011754 0.250226 O\n0.111802 0.511754 0.249774 O\n0.749661 0.190340 0.866404 O\n0.250339 0.690340 0.633596 O\n0.250339 0.809660 0.133596 O\n0.749661 0.309660 0.366404 O\n0.906998 0.597220 0.931710 O\n0.093002 0.097220 0.568290 O\n0.093002 0.402780 0.068290 O\n0.906998 0.902780 0.431710 O\n",
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"formula_full": "Na12 As4 S16 O32",
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"spacegroup": 14
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{
"id": "mp-317",
"created_at": "2022-09-04T14:40:19.075205Z",
"structure_string": "Sn4 Rh4\n1.0\n5.213012 0.000000 0.000000\n0.000000 5.213012 0.000000\n0.000000 0.000000 5.213012\nSn Rh\n4 4\ndirect\n0.839791 0.839791 0.839791 Sn\n0.660209 0.160209 0.339791 Sn\n0.339791 0.660209 0.160209 Sn\n0.160209 0.339791 0.660209 Sn\n0.143523 0.143523 0.143523 Rh\n0.356477 0.856477 0.643523 Rh\n0.643523 0.356477 0.856477 Rh\n0.856477 0.643523 0.356477 Rh\n",
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{
"id": "mp-1019549",
"created_at": "2022-09-04T14:40:15.433555Z",
"structure_string": "Ba4 Mg8 Si8 O28\n1.0\n6.427394 3.675538 0.000000\n-6.427394 3.675538 0.000000\n0.000000 0.055878 13.908662\nBa Mg Si O\n4 8 8 28\ndirect\n0.814890 0.782084 0.120635 Ba\n0.217916 0.185110 0.379365 Ba\n0.185110 0.217916 0.879365 Ba\n0.782084 0.814890 0.620635 Ba\n0.768892 0.231108 0.250000 Mg\n0.231108 0.768892 0.750000 Mg\n0.229232 0.770768 0.250000 Mg\n0.770768 0.229232 0.750000 Mg\n0.197233 0.727370 0.508781 Mg\n0.272630 0.802767 0.991219 Mg\n0.802767 0.272630 0.491219 Mg\n0.727370 0.197233 0.008781 Mg\n0.588504 0.840917 0.366342 Si\n0.159083 0.411496 0.133658 Si\n0.411496 0.159083 0.633658 Si\n0.840917 0.588504 0.866342 Si\n0.782904 0.572799 0.378856 Si\n0.427201 0.217096 0.121144 Si\n0.217096 0.427201 0.621144 Si\n0.572799 0.782904 0.878856 Si\n0.350929 0.798441 0.385470 O\n0.201559 0.649071 0.114530 O\n0.649071 0.201559 0.614530 O\n0.798441 0.350929 0.885470 O\n0.945536 0.713298 0.294727 O\n0.286702 0.054464 0.205273 O\n0.054464 0.286702 0.705273 O\n0.713298 0.945536 0.794727 O\n0.890293 0.611676 0.485461 O\n0.388324 0.109707 0.014539 O\n0.109707 0.388324 0.514539 O\n0.611676 0.890293 0.985461 O\n0.677199 0.317166 0.365764 O\n0.682834 0.322801 0.134236 O\n0.322801 0.682834 0.634236 O\n0.317166 0.677199 0.865764 O\n0.576575 0.608441 0.378687 O\n0.391559 0.423425 0.121313 O\n0.423425 0.391559 0.621313 O\n0.608441 0.576575 0.878687 O\n0.639757 0.921557 0.254195 O\n0.078443 0.360243 0.245805 O\n0.360243 0.078443 0.745805 O\n0.921557 0.639757 0.754195 O\n0.767232 0.998793 0.442134 O\n0.001207 0.232768 0.057866 O\n0.232768 0.001207 0.557866 O\n0.998793 0.767232 0.942134 O\n",
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{
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"created_at": "2022-09-04T14:40:15.441470Z",
"structure_string": "Ca6 Ta6 N10\n1.0\n5.934382 -0.562016 -0.331451\n-1.365856 7.973126 -0.120163\n-2.246212 -3.166197 7.461516\nCa Ta N\n6 6 10\ndirect\n0.715632 0.427265 0.599214 Ca\n0.284368 0.572735 0.400786 Ca\n0.661829 0.845013 0.870153 Ca\n0.338171 0.154987 0.129847 Ca\n0.702308 0.655075 0.221135 Ca\n0.297692 0.344925 0.778865 Ca\n0.872923 0.293158 0.934835 Ta\n0.127077 0.706842 0.065165 Ta\n0.731573 0.992722 0.558361 Ta\n0.268427 0.007278 0.441639 Ta\n0.108829 0.868664 0.697226 Ta\n0.891171 0.131336 0.302774 Ta\n0.026661 0.083416 0.837056 N\n0.973339 0.916584 0.162944 N\n0.741295 0.699492 0.537275 N\n0.258705 0.300508 0.462725 N\n0.762460 0.517654 0.919612 N\n0.237540 0.482346 0.080388 N\n0.422026 0.915937 0.636859 N\n0.577974 0.084063 0.363141 N\n0.243341 0.781261 0.891800 N\n0.756659 0.218739 0.108200 N\n",
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"elements": [
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],
"chemical_system": "Ca-N-Ta",
"density": 7.213143809754692,
"density_atomic": 0.06517759925926721,
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"formula_full": "Ca6 Ta6 N10",
"formula_reduced": "Ca3Ta3N5",
"formula_anonymous": "A3B3C5",
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"updated_at": "2021-11-28T01:34:47.944000Z",
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},
{
"id": "mp-504350",
"created_at": "2022-09-04T14:40:15.441757Z",
"structure_string": "Sb2 P8 O24\n1.0\n8.470601 0.000000 0.000000\n0.000000 7.153568 0.000000\n0.000000 0.197282 7.538062\nSb P O\n2 8 24\ndirect\n0.733915 0.750020 0.248455 Sb\n0.233915 0.249980 0.751545 Sb\n0.906261 0.996161 0.609706 P\n0.406261 0.003839 0.390294 P\n0.173737 0.914020 0.093022 P\n0.993548 0.604108 0.584821 P\n0.377970 0.562233 0.082709 P\n0.877970 0.437767 0.917291 P\n0.493548 0.395892 0.415179 P\n0.673737 0.085980 0.906978 P\n0.807892 0.988651 0.791160 O\n0.692618 0.999373 0.092529 O\n0.799219 0.972877 0.452685 O\n0.017213 0.916249 0.179347 O\n0.014823 0.815970 0.644088 O\n0.510369 0.832107 0.393724 O\n0.230292 0.698152 0.075075 O\n0.533549 0.663011 0.063249 O\n0.936327 0.600204 0.396631 O\n0.852467 0.594848 0.043799 O\n0.859276 0.524717 0.717476 O\n0.150716 0.512523 0.623293 O\n0.650716 0.487477 0.376707 O\n0.359276 0.475283 0.282524 O\n0.352467 0.405152 0.956201 O\n0.436327 0.399796 0.603369 O\n0.033549 0.336989 0.936751 O\n0.730292 0.301848 0.924925 O\n0.010369 0.167893 0.606276 O\n0.514823 0.184030 0.355912 O\n0.517213 0.083751 0.820653 O\n0.299219 0.027123 0.547315 O\n0.192618 0.000627 0.907471 O\n0.307892 0.011349 0.208840 O\n",
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"elements": [
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"O"
],
"chemical_system": "O-P-Sb",
"density": 3.1820518375070934,
"density_atomic": 0.07443587139974062,
"volume": 456.76901956868176,
"volume_molar": 8.090374501911166,
"formula_full": "Sb2 P8 O24",
"formula_reduced": "Sb(PO3)4",
"formula_anonymous": "AB4C12",
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"energy_uncorrected": -234.2736947,
"band_gap": 0.0,
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"total_magnetization": 0.0046911,
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"updated_at": "2021-11-28T01:34:52.908000Z",
"spacegroup": 4
},
{
"id": "mp-1217691",
"created_at": "2022-09-04T14:40:15.452467Z",
"structure_string": "Tb3 Dy1 Al8\n1.0\n9.242814 -2.786770 0.000000\n9.242814 2.786770 0.000000\n8.402584 0.000000 4.753133\nTb Dy Al\n3 1 8\ndirect\n0.187444 0.187444 0.187444 Tb\n0.812629 0.812629 0.812629 Tb\n0.312519 0.312519 0.312519 Tb\n0.687399 0.687399 0.687399 Dy\n0.000044 0.000044 0.000044 Al\n0.500020 0.500020 0.500020 Al\n0.750108 0.249845 0.249845 Al\n0.250236 0.749955 0.749955 Al\n0.249845 0.750108 0.249845 Al\n0.749955 0.250236 0.749955 Al\n0.249845 0.249845 0.750108 Al\n0.749955 0.749955 0.250236 Al\n",
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"elements": [
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],
"chemical_system": "Al-Dy-Tb",
"density": 5.799160174316297,
"density_atomic": 0.04900788310273633,
"volume": 244.85856642377573,
"volume_molar": 12.288106277464893,
"formula_full": "Tb3 Dy1 Al8",
"formula_reduced": "Tb3DyAl8",
"formula_anonymous": "AB3C8",
"energy": -54.83001976,
"energy_per_atom": -4.569168313333333,
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"updated_at": "2021-11-28T01:34:48.687000Z",
"spacegroup": 160
}
]
}