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{
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"results": [
{
"id": "mp-1046756",
"created_at": "2022-09-04T14:42:02.780641Z",
"structure_string": "Sr4 Ti2 Al2 Cu4 O14\n1.0\n5.292137 -0.000343 -1.222030\n-0.300410 5.586528 -1.306251\n0.002272 -0.137673 12.099207\nSr Ti Al Cu O\n4 2 2 4 14\ndirect\n0.362382 0.334434 0.720539 Sr\n0.636826 0.671394 0.279947 Sr\n0.863110 0.889803 0.720795 Sr\n0.137958 0.108738 0.280156 Sr\n0.280791 0.676421 0.500250 Ti\n0.781419 0.325958 0.500430 Ti\n0.983955 0.993484 0.000517 Al\n0.483402 0.510967 0.000240 Al\n0.434158 0.944105 0.890358 Cu\n0.539475 0.070012 0.110552 Cu\n0.933505 0.450222 0.890212 Cu\n0.039111 0.543337 0.110308 Cu\n0.127525 0.380117 0.500535 O\n0.626763 0.622118 0.500363 O\n0.251482 0.284938 0.892971 O\n0.346293 0.722541 0.108476 O\n0.751819 0.111278 0.893146 O\n0.846485 0.889002 0.108181 O\n0.611994 0.610199 0.889349 O\n0.711695 0.398976 0.110186 O\n0.113223 0.783351 0.889678 O\n0.212296 0.214943 0.110999 O\n0.268329 0.881828 0.634192 O\n0.633752 0.121055 0.367220 O\n0.770169 0.256130 0.634815 O\n0.132360 0.745992 0.366671 O\n",
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"Cu",
"O"
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"formula_full": "Sr4 Ti2 Al2 Cu4 O14",
"formula_reduced": "Sr2TiAlCu2O7",
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"energy": -182.73004985,
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"spacegroup": 9
},
{
"id": "mp-865275",
"created_at": "2022-09-04T14:42:02.783687Z",
"structure_string": "Tm1 Zr1 Os2\n1.0\n0.000000 3.322433 3.322433\n3.322433 0.000000 3.322433\n3.322433 3.322433 0.000000\nTm Zr Os\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Tm\n0.000000 0.000000 0.000000 Zr\n0.250000 0.250000 0.250000 Os\n0.750000 0.750000 0.750000 Os\n",
"nsites": 4,
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"elements": [
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"density": 14.502727477908433,
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"volume": 73.34975894022513,
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"formula_full": "Tm1 Zr1 Os2",
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"formula_anonymous": "ABC2",
"energy": -36.94509324,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.115000Z",
"spacegroup": 225
},
{
"id": "mp-31442",
"created_at": "2022-09-04T14:42:02.784812Z",
"structure_string": "Li2 In1 Rh1\n1.0\n0.000000 3.161796 3.161796\n3.161796 0.000000 3.161796\n3.161796 3.161796 0.000000\nLi In Rh\n2 1 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 In\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 4,
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"elements": [
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],
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"density": 6.0836809946622195,
"density_atomic": 0.0632744616193546,
"volume": 63.21665799486576,
"volume_molar": 9.517490320546525,
"formula_full": "Li2 In1 Rh1",
"formula_reduced": "Li2InRh",
"formula_anonymous": "ABC2",
"energy": -15.43512577,
"energy_per_atom": -3.8587814425,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:39.747000Z",
"spacegroup": 216
},
{
"id": "mp-1227357",
"created_at": "2022-09-04T14:42:02.784515Z",
"structure_string": "Be9 Cu3\n1.0\n6.904728 -2.084863 0.000000\n6.904728 2.084863 0.000000\n6.275210 0.000000 3.555794\nBe Cu\n9 3\ndirect\n0.063151 0.562795 0.562795 Be\n0.561914 0.062101 0.062101 Be\n0.562795 0.562795 0.063151 Be\n0.062101 0.062101 0.561914 Be\n0.812437 0.812437 0.812437 Be\n0.312605 0.312605 0.312605 Be\n0.562795 0.063151 0.562795 Be\n0.062101 0.561914 0.062101 Be\n0.124925 0.124925 0.124925 Be\n0.624808 0.624808 0.624808 Cu\n0.002709 0.002709 0.002709 Cu\n0.497658 0.497658 0.497658 Cu\n",
"nsites": 12,
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"elements": [
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],
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"density": 4.407823439312799,
"density_atomic": 0.11721698882670936,
"volume": 102.37423875254548,
"volume_molar": 5.137600633047299,
"formula_full": "Be9 Cu3",
"formula_reduced": "Be3Cu",
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"energy": -47.21074817,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:30.865000Z",
"spacegroup": 160
},
{
"id": "mp-1224748",
"created_at": "2022-09-04T14:42:03.225066Z",
"structure_string": "K4 H28 Rh4 N24 O34\n1.0\n7.624634 0.019078 -0.647390\n-2.824753 8.849814 -0.112805\n0.145972 0.092356 16.978792\nK H Rh N O\n4 28 4 24 34\ndirect\n0.100012 0.387346 0.826794 K\n0.899988 0.612654 0.173206 K\n0.581252 0.270949 0.946648 K\n0.418748 0.729051 0.053352 K\n0.139114 0.846558 0.864471 H\n0.860886 0.153442 0.135529 H\n0.674411 0.359667 0.603643 H\n0.325589 0.640333 0.396357 H\n0.682067 0.761918 0.695585 H\n0.317933 0.238082 0.304415 H\n0.989477 0.599008 0.617365 H\n0.010523 0.400992 0.382635 H\n0.076024 0.864996 0.770241 H\n0.923976 0.135004 0.229759 H\n0.765713 0.944192 0.724434 H\n0.234287 0.055808 0.275566 H\n0.688691 0.226199 0.667216 H\n0.311309 0.773801 0.332784 H\n0.079255 0.999579 0.836443 H\n0.920745 0.000421 0.163557 H\n0.639701 0.181048 0.572268 H\n0.360299 0.818952 0.427732 H\n0.063628 0.595088 0.535689 H\n0.936372 0.404912 0.464311 H\n0.553136 0.844423 0.743011 H\n0.446864 0.155577 0.256989 H\n0.363322 0.324325 0.489540 H\n0.636678 0.675675 0.510459 H\n0.157054 0.197936 0.492723 H\n0.842946 0.802064 0.507277 H\n0.339848 0.140799 0.478872 H\n0.660152 0.859201 0.521128 H\n0.777300 0.773810 0.850467 Rh\n0.222700 0.226190 0.149533 Rh\n0.335985 0.200044 0.631518 Rh\n0.664015 0.799956 0.368482 Rh\n0.379275 0.430790 0.645693 N\n0.620725 0.569210 0.354307 N\n0.295130 0.218886 0.507674 N\n0.704870 0.781114 0.492326 N\n0.508830 0.669557 0.868502 N\n0.491170 0.330443 0.131498 N\n0.056100 0.150760 0.637591 N\n0.943900 0.849240 0.362409 N\n0.052256 0.885424 0.827425 N\n0.947744 0.114576 0.172575 N\n0.805298 0.582807 0.795933 N\n0.194702 0.417193 0.204067 N\n0.300679 0.970970 0.615216 N\n0.699321 0.029030 0.384784 N\n0.398008 0.176408 0.749599 N\n0.601992 0.823592 0.250401 N\n0.684492 0.839812 0.739151 N\n0.315508 0.160188 0.260849 N\n0.876722 0.711946 0.956280 N\n0.123278 0.288054 0.043720 N\n0.760567 0.973028 0.901394 N\n0.239433 0.026972 0.098606 N\n0.619717 0.248280 0.616821 N\n0.380283 0.751720 0.383179 N\n0.330983 0.228754 0.804096 O\n0.669017 0.771246 0.195904 O\n0.879891 0.598830 0.732229 O\n0.120109 0.401170 0.267771 O\n0.513332 0.108205 0.766542 O\n0.486668 0.891795 0.233458 O\n0.493510 0.516249 0.604350 O\n0.506490 0.483751 0.395650 O\n0.657540 0.971902 0.955189 O\n0.342460 0.028098 0.044811 O\n0.954575 0.107043 0.575417 O\n0.045425 0.892957 0.424583 O\n0.760049 0.456509 0.826691 O\n0.239951 0.543491 0.173309 O\n0.464044 0.553255 0.908381 O\n0.535956 0.446745 0.091619 O\n0.388371 0.723572 0.838957 O\n0.611629 0.276428 0.161043 O\n0.182024 0.876854 0.650006 O\n0.817976 0.123146 0.349994 O\n0.298247 0.483508 0.693849 O\n0.701753 0.516492 0.306151 O\n0.853003 0.095226 0.875156 O\n0.146997 0.904774 0.124844 O\n0.022349 0.676039 0.957580 O\n0.977651 0.323961 0.042419 O\n0.401609 0.930508 0.570775 O\n0.598391 0.069492 0.429225 O\n0.949783 0.573114 0.561736 O\n0.050217 0.426886 0.438264 O\n0.796436 0.711616 0.017434 O\n0.203564 0.288384 0.982566 O\n0.986423 0.158682 0.701385 O\n0.013577 0.841318 0.298615 O\n",
"nsites": 94,
"nelements": 5,
"elements": [
"K",
"H",
"Rh",
"N",
"O"
],
"chemical_system": "H-K-N-O-Rh",
"density": 2.136138825727167,
"density_atomic": 0.0819050516152608,
"volume": 1147.670359107443,
"volume_molar": 7.352587711302946,
"formula_full": "K4 H28 Rh4 N24 O34",
"formula_reduced": "K2H14Rh2N12O17",
"formula_anonymous": "A2B2C12D14E17",
"energy": -574.9436673499999,
"energy_per_atom": -6.116421993085106,
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"updated_at": "2021-11-28T01:35:35.861000Z",
"spacegroup": 2
},
{
"id": "mp-1206858",
"created_at": "2022-09-04T14:42:02.760771Z",
"structure_string": "Rb1 P2 Ru2\n1.0\n-2.036955 2.036955 6.579682\n2.036955 -2.036955 6.579682\n2.036955 2.036955 -6.579682\nRb P Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.333860 0.333860 0.000000 P\n0.666140 0.666140 0.000000 P\n0.750000 0.250000 0.500000 Ru\n0.250000 0.750000 0.500000 Ru\n",
"nsites": 5,
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"elements": [
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],
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"formula_full": "Rb1 P2 Ru2",
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"energy": -33.46935516,
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"updated_at": "2021-11-28T01:35:37.070000Z",
"spacegroup": 139
},
{
"id": "mp-556808",
"created_at": "2022-09-04T14:42:02.781710Z",
"structure_string": "Rb10 Nb10 B20 O60\n1.0\n20.224240 0.000000 0.000000\n0.000000 7.521840 0.000000\n0.000000 7.516286 9.629844\nRb Nb B O\n10 10 20 60\ndirect\n0.593094 0.382568 0.105686 Rb\n0.406906 0.382568 0.605686 Rb\n0.606676 0.402888 0.600245 Rb\n0.006912 0.396397 0.600605 Rb\n0.793293 0.389009 0.105096 Rb\n0.993088 0.396397 0.100605 Rb\n0.393324 0.402888 0.100245 Rb\n0.806864 0.389147 0.596979 Rb\n0.193136 0.389147 0.096979 Rb\n0.206707 0.389009 0.605096 Rb\n0.333902 0.010527 0.500405 Nb\n0.732308 0.998295 0.498940 Nb\n0.466662 0.983885 0.000094 Nb\n0.666098 0.010527 0.000405 Nb\n0.931999 0.002510 0.496986 Nb\n0.867062 0.979528 0.997708 Nb\n0.068001 0.002510 0.996986 Nb\n0.132938 0.979528 0.497708 Nb\n0.267692 0.998295 0.998940 Nb\n0.533338 0.983885 0.500094 Nb\n0.297802 0.557730 0.293842 B\n0.897354 0.839028 0.793750 B\n0.505948 0.860598 0.789849 B\n0.702198 0.557730 0.793842 B\n0.092496 0.551546 0.793637 B\n0.290388 0.860679 0.793076 B\n0.509937 0.534037 0.287651 B\n0.709612 0.860679 0.293076 B\n0.689903 0.899763 0.780239 B\n0.894022 0.528679 0.774796 B\n0.494052 0.860598 0.289849 B\n0.099615 0.899845 0.775681 B\n0.695670 0.540948 0.282858 B\n0.907504 0.551546 0.293637 B\n0.490063 0.534037 0.787651 B\n0.310097 0.899763 0.280239 B\n0.900385 0.899845 0.275681 B\n0.304330 0.540948 0.782858 B\n0.105978 0.528679 0.274796 B\n0.102646 0.839028 0.293750 B\n0.933312 0.338546 0.374147 O\n0.291343 0.318614 0.849465 O\n0.328185 0.671361 0.650599 O\n0.911333 0.990195 0.342473 O\n0.118586 0.646609 0.665839 O\n0.109966 0.610580 0.351516 O\n0.684188 0.337552 0.870295 O\n0.118031 0.035720 0.639524 O\n0.507981 0.631572 0.356042 O\n0.910194 0.666378 0.351171 O\n0.089334 0.663832 0.137487 O\n0.330508 0.975949 0.351507 O\n0.890034 0.610580 0.851516 O\n0.121103 0.306726 0.342775 O\n0.510001 0.647726 0.653473 O\n0.671815 0.671361 0.150599 O\n0.309946 0.664402 0.354325 O\n0.534615 0.319358 0.362664 O\n0.088667 0.990195 0.842473 O\n0.925879 0.993333 0.667521 O\n0.686615 0.021164 0.162356 O\n0.089806 0.666378 0.851171 O\n0.820606 0.044195 0.497294 O\n0.979215 0.971556 0.995863 O\n0.736119 0.915910 0.371811 O\n0.708937 0.628679 0.354636 O\n0.881414 0.646609 0.165839 O\n0.315812 0.337552 0.370295 O\n0.873750 0.896241 0.872654 O\n0.263881 0.915910 0.871811 O\n0.292324 0.045700 0.143806 O\n0.730105 0.666537 0.666038 O\n0.423210 0.034019 0.503312 O\n0.509174 0.941369 0.360289 O\n0.690054 0.664402 0.854325 O\n0.621899 0.943985 0.497871 O\n0.881969 0.035720 0.139524 O\n0.489999 0.647726 0.153473 O\n0.910666 0.663832 0.637487 O\n0.467274 0.998656 0.160294 O\n0.066688 0.338546 0.874147 O\n0.222550 0.978327 0.502131 O\n0.532726 0.998656 0.660294 O\n0.291063 0.628679 0.854636 O\n0.020785 0.971556 0.495863 O\n0.708657 0.318614 0.349465 O\n0.492019 0.631572 0.856042 O\n0.777450 0.978327 0.002131 O\n0.074121 0.993333 0.167521 O\n0.878897 0.306726 0.842775 O\n0.465385 0.319358 0.862664 O\n0.313385 0.021164 0.662356 O\n0.576790 0.034019 0.003312 O\n0.490826 0.941369 0.860289 O\n0.126250 0.896241 0.372654 O\n0.669492 0.975949 0.851507 O\n0.269895 0.666537 0.166038 O\n0.707676 0.045700 0.643806 O\n0.378101 0.943985 0.997871 O\n0.179394 0.044195 0.997294 O\n",
"nsites": 100,
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"elements": [
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],
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"density": 3.3551687520634346,
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"formula_full": "Rb10 Nb10 B20 O60",
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"energy": -830.5962262200002,
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"spacegroup": 7
},
{
"id": "mp-1206962",
"created_at": "2022-09-04T14:42:02.783699Z",
"structure_string": "Li1 Ta1 F6\n1.0\n0.000000 3.991000 3.991000\n3.991000 0.000000 3.991000\n3.991000 3.991000 0.000000\nLi Ta F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ta\n0.758969 0.241031 0.241031 F\n0.241031 0.758969 0.758969 F\n0.241031 0.758969 0.241031 F\n0.758969 0.241031 0.758969 F\n0.241031 0.241031 0.758969 F\n0.758969 0.758969 0.241031 F\n",
"nsites": 8,
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"formula_full": "Li1 Ta1 F6",
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