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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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"volume": 356.7210905575389,
"volume_molar": 8.262402382300792,
"formula_full": "Sr4 Ti2 Al2 Cu4 O14",
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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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"Zr",
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],
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"density": 14.502727477908433,
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"volume": 73.34975894022513,
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"formula_full": "Tm1 Zr1 Os2",
"formula_reduced": "TmZrOs2",
"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-1218779",
"created_at": "2022-09-04T14:42:01.989206Z",
"structure_string": "Sr4 Pr2 Mn6 O18\n1.0\n2.729970 4.819816 0.000000\n-2.729970 4.819816 0.000000\n0.000000 0.335731 13.500238\nSr Pr Mn O\n4 2 6 18\ndirect\n0.831362 0.834773 0.917201 Sr\n0.165227 0.168638 0.582799 Sr\n0.834773 0.831362 0.417201 Sr\n0.168638 0.165227 0.082799 Sr\n0.504645 0.495355 0.250000 Pr\n0.495355 0.504645 0.750000 Pr\n0.832826 0.833240 0.666037 Mn\n0.167174 0.166760 0.333963 Mn\n0.500000 0.500000 0.000000 Mn\n0.166760 0.167174 0.833963 Mn\n0.500000 0.500000 0.500000 Mn\n0.833240 0.832826 0.166037 Mn\n0.199336 0.612455 0.100402 O\n0.522860 0.936810 0.761577 O\n0.855969 0.285003 0.427531 O\n0.800664 0.387545 0.899598 O\n0.144031 0.714997 0.572469 O\n0.477140 0.063190 0.238423 O\n0.612455 0.199336 0.600402 O\n0.936810 0.522860 0.261577 O\n0.285003 0.855969 0.927531 O\n0.714997 0.144031 0.072469 O\n0.063190 0.477140 0.738423 O\n0.387545 0.800664 0.399598 O\n0.336939 0.336209 0.911499 O\n0.663791 0.663061 0.588501 O\n0.007047 0.992953 0.250000 O\n0.992953 0.007047 0.750000 O\n0.336209 0.336939 0.411499 O\n0.663061 0.663791 0.088501 O\n",
"nsites": 30,
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"elements": [
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],
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"density": 5.842100832619283,
"density_atomic": 0.08444258128582363,
"volume": 355.2709964947087,
"volume_molar": 7.131639829455341,
"formula_full": "Sr4 Pr2 Mn6 O18",
"formula_reduced": "Sr2PrMn3O9",
"formula_anonymous": "AB2C3D9",
"energy": -239.79513405,
"energy_per_atom": -7.993171135,
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"updated_at": "2021-11-28T01:35:33.251000Z",
"spacegroup": 15
},
{
"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",
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"elements": [
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],
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"density": 4.407823439312799,
"density_atomic": 0.11721698882670936,
"volume": 102.37423875254548,
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"formula_full": "Be9 Cu3",
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"formula_anonymous": "AB3",
"energy": -47.21074817,
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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,
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"elements": [
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"H",
"Rh",
"N",
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],
"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,
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"spacegroup": 2
},
{
"id": "mp-1041784",
"created_at": "2022-09-04T14:42:02.752536Z",
"structure_string": "Mg4 Cu8 O16\n1.0\n5.048481 0.000000 0.000000\n0.000000 5.753283 0.000000\n0.000000 0.000000 10.079954\nMg Cu O\n4 8 16\ndirect\n0.843164 0.000000 0.500000 Mg\n0.156836 0.500000 0.000000 Mg\n0.515666 0.000000 0.000000 Mg\n0.484334 0.500000 0.500000 Mg\n0.515195 0.500000 0.233036 Cu\n0.515195 0.500000 0.766964 Cu\n0.484805 0.000000 0.266964 Cu\n0.484805 0.000000 0.733036 Cu\n0.000000 0.250000 0.250000 Cu\n0.000000 0.750000 0.750000 Cu\n0.000000 0.750000 0.250000 Cu\n0.000000 0.250000 0.750000 Cu\n0.860348 0.500000 0.144678 O\n0.860348 0.500000 0.855322 O\n0.139652 0.000000 0.355322 O\n0.139652 0.000000 0.644678 O\n0.198268 0.500000 0.345553 O\n0.198268 0.500000 0.654447 O\n0.801732 0.000000 0.154447 O\n0.801732 0.000000 0.845553 O\n0.665085 0.252886 0.368135 O\n0.665085 0.747114 0.631865 O\n0.334915 0.752886 0.131865 O\n0.334915 0.247114 0.868135 O\n0.334915 0.247114 0.131865 O\n0.334915 0.752886 0.868135 O\n0.665085 0.747114 0.368135 O\n0.665085 0.252886 0.631865 O\n",
"nsites": 28,
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"elements": [
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"density": 4.88662358193933,
"density_atomic": 0.09563635552247174,
"volume": 292.77569023864385,
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"formula_full": "Mg4 Cu8 O16",
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"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:35:47.469000Z",
"spacegroup": 59
},
{
"id": "mp-1226412",
"created_at": "2022-09-04T14:42:02.758580Z",
"structure_string": "Cs2 Cu1 Br1 Cl3\n1.0\n-2.572026 2.572026 8.504602\n2.572026 -2.572026 8.504602\n2.572026 2.572026 -8.504602\nCs Cu Br Cl\n2 1 1 3\ndirect\n0.636887 0.636887 0.000000 Cs\n0.364313 0.364313 0.000000 Cs\n0.996583 0.996583 0.000000 Cu\n0.144969 0.144969 0.000000 Br\n0.499052 0.999052 0.500000 Cl\n0.999052 0.499052 0.500000 Cl\n0.859145 0.859145 0.000000 Cl\n",
"nsites": 7,
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"elements": [
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"Br",
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],
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"volume": 225.04257808802802,
"volume_molar": 19.360544031991374,
"formula_full": "Cs2 Cu1 Br1 Cl3",
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"energy": -24.461633600000003,
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"spacegroup": 107
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{
"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",
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{
"id": "mp-772570",
"created_at": "2022-09-04T14:42:02.762383Z",
"structure_string": "Co4 N4 Cl16 O12\n1.0\n8.948590 0.000000 0.000000\n0.000000 9.190837 0.000000\n0.000000 0.000000 11.945362\nCo N Cl O\n4 4 16 12\ndirect\n0.174824 0.750000 0.595791 Co\n0.325176 0.250000 0.095791 Co\n0.674824 0.750000 0.904209 Co\n0.825176 0.250000 0.404209 Co\n0.158819 0.250000 0.774059 N\n0.341181 0.750000 0.274059 N\n0.658819 0.250000 0.725941 N\n0.841181 0.750000 0.225941 N\n0.026802 0.250000 0.499159 Cl\n0.124677 0.750000 0.769507 Cl\n0.196815 0.437294 0.055448 Cl\n0.196815 0.062706 0.055448 Cl\n0.303185 0.562706 0.555448 Cl\n0.303185 0.937294 0.555448 Cl\n0.375323 0.250000 0.269507 Cl\n0.473198 0.750000 0.999159 Cl\n0.526802 0.250000 0.000841 Cl\n0.624677 0.750000 0.730493 Cl\n0.696815 0.062706 0.444552 Cl\n0.696815 0.437294 0.444552 Cl\n0.803185 0.562706 0.944552 Cl\n0.803185 0.937294 0.944552 Cl\n0.875323 0.250000 0.230493 Cl\n0.973198 0.750000 0.500841 Cl\n0.093703 0.131699 0.792451 O\n0.093703 0.368301 0.792451 O\n0.209954 0.750000 0.237411 O\n0.290046 0.250000 0.737411 O\n0.406297 0.631699 0.292451 O\n0.406297 0.868301 0.292451 O\n0.593703 0.131699 0.707549 O\n0.593703 0.368301 0.707549 O\n0.709954 0.750000 0.262589 O\n0.790046 0.250000 0.762589 O\n0.906297 0.631699 0.207549 O\n0.906297 0.868301 0.207549 O\n",
"nsites": 36,
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],
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