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{
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{
"id": "mp-849053",
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"structure_string": "Ni1 S2\n1.0\n0.000000 2.846729 2.846729\n2.846729 0.000000 2.846729\n2.846729 2.846729 0.000000\nNi S\n1 2\ndirect\n0.000000 0.000000 0.000000 Ni\n0.250000 0.250000 0.250000 S\n0.750000 0.750000 0.750000 S\n",
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{
"id": "mp-1104609",
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"structure_string": "Ba2 Cd8 Pt4\n1.0\n8.541536 0.000000 0.000000\n0.000000 8.541536 0.000000\n0.000000 0.000000 4.513196\nBa Cd Pt\n2 8 4\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.343446 0.089430 0.500000 Cd\n0.656554 0.910570 0.500000 Cd\n0.843446 0.410570 0.000000 Cd\n0.156554 0.589430 0.000000 Cd\n0.089430 0.343446 0.500000 Cd\n0.910570 0.656554 0.500000 Cd\n0.410570 0.843446 0.000000 Cd\n0.589430 0.156554 0.000000 Cd\n0.778692 0.221308 0.500000 Pt\n0.221308 0.778692 0.500000 Pt\n0.278692 0.278692 0.000000 Pt\n0.721308 0.721308 0.000000 Pt\n",
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},
{
"id": "mp-1207461",
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"structure_string": "Zr12 P2 I28\n1.0\n7.410828 -8.106467 0.000000\n7.410829 8.106467 0.000000\n0.000000 0.000000 13.261243\nZr P I\n12 2 28\ndirect\n0.955129 0.175899 0.113343 Zr\n0.044871 0.824101 0.886657 Zr\n0.544871 0.324101 0.613343 Zr\n0.675899 0.455129 0.386657 Zr\n0.455129 0.675899 0.386657 Zr\n0.324101 0.544871 0.613343 Zr\n0.824101 0.044871 0.886657 Zr\n0.175899 0.955129 0.113343 Zr\n0.361552 0.361552 0.397994 Zr\n0.638448 0.638448 0.602006 Zr\n0.138448 0.138448 0.897994 Zr\n0.861552 0.861552 0.102006 Zr\n0.000000 0.000000 0.000000 P\n0.500000 0.500000 0.500000 P\n0.284699 0.536138 0.254034 I\n0.715301 0.463862 0.745966 I\n0.215301 0.963862 0.754034 I\n0.036138 0.784699 0.245966 I\n0.784699 0.036138 0.245966 I\n0.963862 0.215301 0.754034 I\n0.463862 0.715301 0.745966 I\n0.536138 0.284699 0.254034 I\n0.115117 0.362194 0.009124 I\n0.884883 0.637806 0.990876 I\n0.384883 0.137806 0.509124 I\n0.862194 0.615117 0.490876 I\n0.615117 0.862194 0.490876 I\n0.137806 0.384883 0.509124 I\n0.637806 0.884883 0.990876 I\n0.362194 0.115117 0.009124 I\n0.900027 0.400027 0.250000 I\n0.099973 0.599973 0.750000 I\n0.599973 0.099973 0.750000 I\n0.400027 0.900027 0.250000 I\n0.749788 0.250212 0.000000 I\n0.250212 0.749788 0.000000 I\n0.750212 0.249788 0.500000 I\n0.249788 0.750212 0.500000 I\n0.151092 0.151092 0.263339 I\n0.848908 0.848908 0.736661 I\n0.348908 0.348908 0.763339 I\n0.651092 0.651092 0.236661 I\n",
"nsites": 42,
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"elements": [
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"I"
],
"chemical_system": "I-P-Zr",
"density": 4.90855620722259,
"density_atomic": 0.026359470341095148,
"volume": 1593.3552327309412,
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"formula_full": "Zr12 P2 I28",
"formula_reduced": "Zr6PI14",
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"energy": -210.11122467,
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"spacegroup": 64
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{
"id": "mp-1226607",
"created_at": "2022-09-04T14:43:53.770865Z",
"structure_string": "Ce2 Nd2 Si4\n1.0\n3.922494 0.000000 0.000000\n0.000000 5.862197 0.000000\n0.000000 0.000000 8.203403\nCe Nd Si\n2 2 4\ndirect\n0.000000 0.136179 0.680284 Ce\n0.000000 0.863821 0.180284 Ce\n0.500000 0.363046 0.320005 Nd\n0.500000 0.636954 0.820005 Nd\n0.000000 0.627714 0.534889 Si\n0.000000 0.372286 0.034889 Si\n0.500000 0.874271 0.464822 Si\n0.500000 0.125729 0.964822 Si\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Ce-Nd-Si",
"density": 5.995376373778111,
"density_atomic": 0.04241048538544121,
"volume": 188.63259704040695,
"volume_molar": 14.199650641271127,
"formula_full": "Ce2 Nd2 Si4",
"formula_reduced": "CeNdSi2",
"formula_anonymous": "ABC2",
"energy": -48.41548089,
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"updated_at": "2021-11-28T01:36:29.560000Z",
"spacegroup": 26
},
{
"id": "mp-1074039",
"created_at": "2022-09-04T14:43:52.766561Z",
"structure_string": "Mg18 Si10\n1.0\n12.316429 -3.594741 0.000000\n12.316429 3.594741 0.000000\n11.267248 0.000000 6.137240\nMg Si\n18 10\ndirect\n0.348589 0.887936 0.674745 Mg\n0.995617 0.250000 0.504383 Mg\n0.887936 0.674745 0.348589 Mg\n0.250000 0.504383 0.995617 Mg\n0.674745 0.348589 0.887936 Mg\n0.504383 0.995617 0.250000 Mg\n0.848589 0.174745 0.387936 Mg\n0.495617 0.004383 0.750000 Mg\n0.174745 0.387936 0.848589 Mg\n0.004383 0.750000 0.495617 Mg\n0.387936 0.848589 0.174745 Mg\n0.750000 0.495617 0.004383 Mg\n0.612064 0.151411 0.825255 Mg\n0.651411 0.112064 0.325255 Mg\n0.151411 0.825255 0.612064 Mg\n0.112064 0.325255 0.651411 Mg\n0.825255 0.612064 0.151411 Mg\n0.325255 0.651411 0.112064 Mg\n0.078683 0.078683 0.078683 Si\n0.193345 0.193345 0.193345 Si\n0.921317 0.921317 0.921317 Si\n0.000000 0.000000 0.000000 Si\n0.806655 0.806655 0.806655 Si\n0.306655 0.306655 0.306655 Si\n0.421317 0.421317 0.421317 Si\n0.693345 0.693345 0.693345 Si\n0.578683 0.578683 0.578683 Si\n0.500000 0.500000 0.500000 Si\n",
"nsites": 28,
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"elements": [
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"Si"
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"chemical_system": "Mg-Si",
"density": 2.1949602281788207,
"density_atomic": 0.05152316295308683,
"volume": 543.4448973075415,
"volume_molar": 11.688220238891999,
"formula_full": "Mg18 Si10",
"formula_reduced": "Mg9Si5",
"formula_anonymous": "A5B9",
"energy": -84.97839812000001,
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"updated_at": "2021-11-28T01:36:23.729000Z",
"spacegroup": 167
},
{
"id": "mp-19805",
"created_at": "2022-09-04T14:43:53.784256Z",
"structure_string": "U1 Ge2 Pt2\n1.0\n-2.189026 2.189026 4.946549\n2.189026 -2.189026 4.946549\n2.189026 2.189026 -4.946549\nU Ge Pt\n1 2 2\ndirect\n0.000000 0.000000 0.000000 U\n0.622541 0.622541 0.000000 Ge\n0.377459 0.377459 0.000000 Ge\n0.750000 0.250000 0.500000 Pt\n0.250000 0.750000 0.500000 Pt\n",
"nsites": 5,
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"elements": [
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],
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"density": 13.546662294918676,
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"volume": 94.81218311980977,
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"formula_full": "U1 Ge2 Pt2",
"formula_reduced": "U(GePt)2",
"formula_anonymous": "AB2C2",
"energy": -34.88567627,
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"updated_at": "2021-11-28T01:36:30.546000Z",
"spacegroup": 139
},
{
"id": "mp-768753",
"created_at": "2022-09-04T14:43:52.770550Z",
"structure_string": "Li6 Mn4 P4 C4 O28\n1.0\n6.477525 0.000000 0.000000\n-0.058779 8.291146 0.000000\n-0.029674 -0.775154 10.088647\nLi Mn P C O\n6 4 4 4 28\ndirect\n0.977280 0.259477 0.875574 Li\n0.520835 0.259340 0.872247 Li\n0.946174 0.275206 0.380107 Li\n0.470718 0.729551 0.630732 Li\n0.467513 0.736032 0.116716 Li\n0.241905 0.902987 0.382516 Li\n0.252212 0.329514 0.597519 Mn\n0.252634 0.331548 0.104150 Mn\n0.758362 0.670835 0.899003 Mn\n0.753364 0.671179 0.397436 Mn\n0.745921 0.419778 0.637701 P\n0.750841 0.422332 0.134551 P\n0.254319 0.580252 0.861747 P\n0.248958 0.579858 0.360346 P\n0.253762 0.041837 0.645103 C\n0.252000 0.050394 0.148576 C\n0.744374 0.954020 0.857247 C\n0.749219 0.954151 0.353549 C\n0.240051 0.083795 0.523378 O\n0.746151 0.101204 0.834574 O\n0.255132 0.098535 0.028303 O\n0.245137 0.170561 0.733715 O\n0.769224 0.096638 0.328233 O\n0.228184 0.172585 0.238982 O\n0.937132 0.323222 0.588209 O\n0.559737 0.309268 0.602695 O\n0.939999 0.325616 0.080624 O\n0.564646 0.313697 0.088805 O\n0.254229 0.410407 0.921684 O\n0.756995 0.453910 0.793845 O\n0.229403 0.418879 0.425341 O\n0.766662 0.457016 0.288036 O\n0.275759 0.543267 0.709316 O\n0.729985 0.583900 0.575812 O\n0.274834 0.540061 0.208251 O\n0.734253 0.588248 0.075009 O\n0.063326 0.678499 0.902447 O\n0.441213 0.682972 0.915449 O\n0.432842 0.688260 0.412860 O\n0.065877 0.694556 0.391407 O\n0.735917 0.834412 0.764130 O\n0.276442 0.902408 0.677411 O\n0.727787 0.831709 0.262064 O\n0.753942 0.901651 0.975373 O\n0.273710 0.908789 0.180803 O\n0.752488 0.901422 0.473257 O\n",
"nsites": 46,
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"elements": [
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"P",
"C",
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"density": 2.701007286729943,
"density_atomic": 0.08489873996988842,
"volume": 541.8219400701955,
"volume_molar": 7.093321717302178,
"formula_full": "Li6 Mn4 P4 C4 O28",
"formula_reduced": "Li3Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E14",
"energy": -348.99820172,
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"spacegroup": 1
},
{
"id": "mp-1235824",
"created_at": "2022-09-04T14:43:53.759258Z",
"structure_string": "Li1 La2 Co2 Sb2 Pb2 O12\n1.0\n5.965202 -0.170283 -0.005713\n-0.174789 6.071790 0.011614\n0.001382 0.013248 7.872648\nLi La Co Sb Pb O\n1 2 2 2 2 12\ndirect\n0.205119 0.653149 0.282246 Li\n0.500905 0.433208 0.748031 La\n0.009665 0.084997 0.256358 La\n0.949412 0.536417 0.525665 Co\n0.500289 0.942620 0.997368 Co\n0.001908 0.516983 0.986970 Sb\n0.493282 0.988106 0.500836 Sb\n0.553129 0.430594 0.240235 Pb\n0.995038 0.980932 0.747996 Pb\n0.587999 0.024929 0.244526 O\n0.111381 0.543151 0.750770 O\n0.426105 0.022631 0.753274 O\n0.948924 0.474174 0.246545 O\n0.186053 0.842234 0.455927 O\n0.728899 0.699810 0.941402 O\n0.777058 0.188767 0.533103 O\n0.250022 0.305915 0.028363 O\n0.320737 0.266575 0.466274 O\n0.782013 0.254092 0.956363 O\n0.638287 0.704269 0.531656 O\n0.188535 0.793947 0.064424 O\n",
"nsites": 21,
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"elements": [
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],
"chemical_system": "Co-La-Li-O-Pb-Sb",
"density": 7.300174410446861,
"density_atomic": 0.07370804713145333,
"volume": 284.90783323221024,
"volume_molar": 8.170262263576076,
"formula_full": "Li1 La2 Co2 Sb2 Pb2 O12",
"formula_reduced": "LiLa2Co2Sb2(PbO6)2",
"formula_anonymous": "AB2C2D2E2F12",
"energy": -144.26901915000002,
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"updated_at": "2021-11-28T01:36:11.571000Z",
"spacegroup": 1
},
{
"id": "mp-1095567",
"created_at": "2022-09-04T14:43:52.778578Z",
"structure_string": "Er4 Mn8\n1.0\n-4.358787 -2.632550 -0.124588\n-4.358787 2.632550 -0.124588\n-0.306306 0.000000 -8.337024\nEr Mn\n4 8\ndirect\n0.669410 0.669410 0.938453 Er\n0.330590 0.330590 0.061547 Er\n0.334294 0.334294 0.436511 Er\n0.665706 0.665706 0.563489 Er\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.168002 0.168002 0.754544 Mn\n0.831998 0.831998 0.245456 Mn\n0.329411 0.839953 0.255635 Mn\n0.839953 0.329411 0.255635 Mn\n0.670589 0.160047 0.744365 Mn\n0.160047 0.670589 0.744365 Mn\n",
"nsites": 12,
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"elements": [
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"density": 9.63104921544201,
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"volume": 191.1291836959372,
"volume_molar": 9.59172372967359,
"formula_full": "Er4 Mn8",
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"energy": -90.8454105,
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"spacegroup": 12
},
{
"id": "mp-862",
"created_at": "2022-09-04T14:43:53.972068Z",
"structure_string": "Ca2 Si4\n1.0\n-2.121475 2.121475 6.843097\n2.121475 -2.121475 6.843097\n2.121475 2.121475 -6.843097\nCa Si\n2 4\ndirect\n0.750000 0.250000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.166172 0.666172 0.500000 Si\n0.416172 0.416172 0.000000 Si\n0.583828 0.583828 0.000000 Si\n0.333828 0.833828 0.500000 Si\n",
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"volume": 123.19370709380367,
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"formula_full": "Ca2 Si4",
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{
"id": "mp-973325",
"created_at": "2022-09-04T14:43:52.177030Z",
"structure_string": "Li2 Mg1 Ge1\n1.0\n0.000000 3.164145 3.164145\n3.164145 0.000000 3.164145\n3.164145 3.164145 0.000000\nLi Mg Ge\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Ge\n",
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"density_atomic": 0.06313364500411328,
"volume": 63.3576597666647,
"volume_molar": 9.53871863347609,
"formula_full": "Li2 Mg1 Ge1",
"formula_reduced": "Li2MgGe",
"formula_anonymous": "ABC2",
"energy": -11.15918335,
"energy_per_atom": -2.7897958375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.15918335,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002846,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.874000Z",
"spacegroup": 225
},
{
"id": "mp-757382",
"created_at": "2022-09-04T14:43:56.524745Z",
"structure_string": "Li6 Nb2 Ni6 O16\n1.0\n1.676649 -2.561511 -5.010252\n5.104369 -1.531751 2.491028\n-3.563790 -7.412821 2.597477\nLi Nb Ni O\n6 2 6 16\ndirect\n0.500002 0.499992 0.000010 Li\n0.000002 0.999985 0.500014 Li\n0.249968 0.250036 0.750015 Li\n0.749982 0.750033 0.250014 Li\n0.750035 0.250037 0.750015 Li\n0.250023 0.750034 0.250013 Li\n0.999999 0.000163 0.000004 Nb\n0.500000 0.500164 0.499999 Nb\n0.000000 0.499920 0.499976 Ni\n0.749983 0.750013 0.750082 Ni\n0.250022 0.750011 0.750084 Ni\n0.500000 0.999929 0.999989 Ni\n0.249981 0.250014 0.250083 Ni\n0.750025 0.250012 0.250085 Ni\n0.500006 0.500506 0.267782 O\n0.000006 0.000509 0.767783 O\n0.499998 0.499331 0.732201 O\n0.999966 0.999397 0.232219 O\n0.000002 0.487275 0.280190 O\n0.500001 0.987462 0.780243 O\n0.000002 0.512617 0.719717 O\n0.500002 0.012619 0.219716 O\n0.264561 0.225000 0.001395 O\n0.764566 0.724998 0.501391 O\n0.735439 0.224999 0.001392 O\n0.235433 0.724996 0.501388 O\n0.264594 0.774989 0.998602 O\n0.764612 0.274982 0.498549 O\n0.735396 0.774979 0.998550 O\n0.235394 0.274980 0.498546 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Nb",
"Ni",
"O"
],
"chemical_system": "Li-Nb-Ni-O",
"density": 4.6575329572951505,
"density_atomic": 0.10069889245713047,
"volume": 297.9178744470462,
"volume_molar": 5.980344582800398,
"formula_full": "Li6 Nb2 Ni6 O16",
"formula_reduced": "Li3NbNi3O8",
"formula_anonymous": "AB3C3D8",
"energy": -201.55382396,
"energy_per_atom": -6.7184607986666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.31582396,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.94e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.787000Z",
"spacegroup": 12
}
]
}