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{
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{
"id": "mp-1228440",
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"structure_string": "Ba2 Sr2 Ca1 Ti5 O15\n1.0\n3.970886 0.000000 0.000000\n0.000000 8.879955 0.000000\n0.000000 0.003515 8.887743\nBa Sr Ca Ti O\n2 2 1 5 15\ndirect\n0.500000 0.098723 0.299904 Ba\n0.500000 0.300801 0.899759 Ba\n0.500000 0.500797 0.500617 Sr\n0.500000 0.700202 0.099775 Sr\n0.500000 0.899649 0.700129 Ca\n0.000000 0.604958 0.797710 Ti\n0.000000 0.797615 0.403342 Ti\n0.000000 0.994619 0.996315 Ti\n0.000000 0.198171 0.600678 Ti\n0.000000 0.404653 0.201917 Ti\n0.000000 0.702634 0.601349 O\n0.000000 0.892983 0.197121 O\n0.000000 0.092025 0.795877 O\n0.000000 0.304391 0.402839 O\n0.000000 0.507715 0.002650 O\n0.000000 0.403063 0.695975 O\n0.000000 0.600342 0.302689 O\n0.000000 0.801048 0.895611 O\n0.000000 0.995527 0.506647 O\n0.000000 0.199914 0.099315 O\n0.500000 0.609104 0.796849 O\n0.500000 0.795338 0.405192 O\n0.500000 0.991305 0.992920 O\n0.500000 0.196840 0.601046 O\n0.500000 0.407582 0.203772 O\n",
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{
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"structure_string": "Sm10 Sb6 H2\n1.0\n4.606886 -7.979360 0.000000\n4.606886 7.979360 0.000000\n0.000000 0.000000 6.337750\nSm Sb H\n10 6 2\ndirect\n0.747265 0.747265 0.250000 Sm\n0.747265 0.000000 0.750000 Sm\n0.000000 0.252735 0.250000 Sm\n0.000000 0.747265 0.750000 Sm\n0.252735 0.252735 0.750000 Sm\n0.252735 0.000000 0.250000 Sm\n0.333333 0.666667 0.500000 Sm\n0.666667 0.333333 0.000000 Sm\n0.666667 0.333333 0.500000 Sm\n0.333333 0.666667 0.000000 Sm\n0.385765 0.000000 0.750000 Sb\n0.385765 0.385765 0.250000 Sb\n0.000000 0.614235 0.250000 Sb\n0.000000 0.385765 0.750000 Sb\n0.614235 0.614235 0.750000 Sb\n0.614235 0.000000 0.250000 Sb\n0.000000 0.000000 0.500000 H\n0.000000 0.000000 0.000000 H\n",
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"volume": 465.9514037407045,
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"formula_full": "Sm10 Sb6 H2",
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},
{
"id": "mp-1097458",
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"structure_string": "Y1 Cu1 Au2\n1.0\n-5.125918 6.035631 8.535467\n5.125918 -6.035631 8.535467\n5.125918 6.035631 -8.535467\nY Cu Au\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Cu\n0.000000 0.239450 0.239450 Au\n0.000000 0.760550 0.760550 Au\n",
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"formula_full": "Y1 Cu1 Au2",
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},
{
"id": "mp-1073829",
"created_at": "2022-09-04T14:48:15.894798Z",
"structure_string": "Mg6 Si6\n1.0\n4.428700 0.000000 0.000000\n-1.897556 5.203686 0.000000\n-0.671399 -2.026708 9.629331\nMg Si\n6 6\ndirect\n0.622992 0.201929 0.143929 Mg\n0.055633 0.191018 0.670276 Mg\n0.236938 0.410838 0.377862 Mg\n0.944367 0.808982 0.329724 Mg\n0.763062 0.589162 0.622138 Mg\n0.377008 0.798071 0.856071 Mg\n0.314207 0.597728 0.136548 Si\n0.376747 0.858251 0.577927 Si\n0.685793 0.402272 0.863452 Si\n0.107356 0.206988 0.952117 Si\n0.892644 0.793012 0.047883 Si\n0.623253 0.141749 0.422073 Si\n",
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"volume": 221.91336564992412,
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"formula_full": "Mg6 Si6",
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{
"id": "mp-1224704",
"created_at": "2022-09-04T14:48:15.898498Z",
"structure_string": "Gd4 Sc2 Nb2 O14\n1.0\n-3.683922 3.749641 5.254281\n3.683922 -3.749641 5.254281\n3.683922 3.749641 -5.254281\nGd Sc Nb O\n4 2 2 14\ndirect\n0.000000 0.500000 0.000000 Gd\n0.000000 0.000000 0.500000 Gd\n0.000000 0.500000 0.500000 Gd\n0.500000 0.500000 0.000000 Gd\n0.500000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.500000 0.000000 0.500000 Nb\n0.000000 0.000000 0.000000 Nb\n0.878515 0.628515 0.250000 O\n0.121485 0.371485 0.750000 O\n0.823151 0.073151 0.750000 O\n0.402059 0.652059 0.750000 O\n0.841696 0.673054 0.765339 O\n0.407715 0.076358 0.734661 O\n0.841696 0.076358 0.168642 O\n0.407715 0.673054 0.331358 O\n0.176849 0.926849 0.250000 O\n0.597941 0.347941 0.250000 O\n0.158304 0.326946 0.234661 O\n0.592285 0.923642 0.265339 O\n0.158304 0.923642 0.831358 O\n0.592285 0.326946 0.668642 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Gd-Nb-O-Sc",
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"density_atomic": 0.07577907133237406,
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"formula_full": "Gd4 Sc2 Nb2 O14",
"formula_reduced": "Gd2ScNbO7",
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"energy": -239.31265624,
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"updated_at": "2021-11-28T01:38:44.011000Z",
"spacegroup": 74
},
{
"id": "mp-674972",
"created_at": "2022-09-04T14:48:15.878598Z",
"structure_string": "Rb12 Pb10 Cl32\n1.0\n8.522854 8.398952 0.000000\n-8.522854 8.398952 0.000000\n0.000000 0.024407 11.405760\nRb Pb Cl\n12 10 32\ndirect\n0.000000 0.500000 0.000000 Rb\n0.621570 0.378430 0.000000 Rb\n0.126393 0.126393 0.000327 Rb\n0.677477 0.677477 0.265320 Rb\n0.864164 0.864164 0.501897 Rb\n0.363189 0.636811 0.500000 Rb\n0.636811 0.363189 0.500000 Rb\n0.135836 0.135836 0.498103 Rb\n0.322523 0.322523 0.734680 Rb\n0.500000 0.000000 0.000000 Rb\n0.873607 0.873607 0.999673 Rb\n0.378430 0.621570 0.000000 Rb\n0.324035 0.324035 0.262434 Pb\n0.171436 0.820905 0.256457 Pb\n0.820905 0.171436 0.256457 Pb\n0.002657 0.497936 0.342429 Pb\n0.497936 0.002657 0.342429 Pb\n0.502064 0.997343 0.657571 Pb\n0.997343 0.502064 0.657571 Pb\n0.828564 0.179095 0.743543 Pb\n0.179095 0.828564 0.743543 Pb\n0.675965 0.675965 0.737566 Pb\n0.841213 0.158787 0.000000 Cl\n0.658716 0.658716 0.979973 Cl\n0.802427 0.419075 0.214482 Cl\n0.067241 0.299650 0.214408 Cl\n0.948199 0.702025 0.210825 Cl\n0.201970 0.572643 0.215823 Cl\n0.572643 0.201970 0.215823 Cl\n0.702025 0.948199 0.210825 Cl\n0.299650 0.067241 0.214408 Cl\n0.419075 0.802427 0.214482 Cl\n0.487334 0.487334 0.290191 Cl\n0.000455 0.000455 0.283010 Cl\n0.908032 0.296029 0.502381 Cl\n0.194900 0.410796 0.490557 Cl\n0.805100 0.589204 0.509443 Cl\n0.091968 0.703971 0.497619 Cl\n0.410796 0.194900 0.490557 Cl\n0.296029 0.908032 0.502381 Cl\n0.703971 0.091968 0.497619 Cl\n0.589204 0.805100 0.509443 Cl\n0.999545 0.999545 0.716990 Cl\n0.512666 0.512666 0.709809 Cl\n0.580925 0.197573 0.785518 Cl\n0.700350 0.932759 0.785592 Cl\n0.798030 0.427357 0.784177 Cl\n0.051801 0.297975 0.789175 Cl\n0.297975 0.051801 0.789175 Cl\n0.427357 0.798030 0.784177 Cl\n0.932759 0.700350 0.785592 Cl\n0.197573 0.580925 0.785518 Cl\n0.341284 0.341284 0.020027 Cl\n0.158787 0.841213 0.000000 Cl\n",
"nsites": 54,
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"elements": [
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],
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"formula_full": "Rb12 Pb10 Cl32",
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{
"id": "mp-1042676",
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"structure_string": "Bi8 W8 O40\n1.0\n6.239653 0.000000 0.000000\n0.000000 12.069774 0.000000\n0.000000 0.000000 16.143013\nBi W O\n8 8 40\ndirect\n0.927269 0.819908 0.208200 Bi\n0.072731 0.180092 0.791800 Bi\n0.572731 0.319908 0.791800 Bi\n0.072731 0.680092 0.708200 Bi\n0.427269 0.180092 0.291800 Bi\n0.427269 0.680092 0.208200 Bi\n0.572731 0.819908 0.708200 Bi\n0.927269 0.319908 0.291800 Bi\n0.979395 0.397507 0.614588 W\n0.520605 0.897507 0.385412 W\n0.020605 0.602493 0.385412 W\n0.479395 0.102493 0.614588 W\n0.020605 0.102493 0.114588 W\n0.979395 0.897507 0.885412 W\n0.520605 0.397507 0.114588 W\n0.479395 0.602493 0.885412 W\n0.886513 0.297591 0.701383 O\n0.253593 0.044915 0.071420 O\n0.246407 0.544915 0.928580 O\n0.230300 0.796259 0.151012 O\n0.269700 0.296259 0.848988 O\n0.886513 0.797591 0.798617 O\n0.269700 0.796259 0.651012 O\n0.613487 0.797591 0.298617 O\n0.253593 0.544915 0.428580 O\n0.113487 0.702409 0.298617 O\n0.613487 0.297591 0.201383 O\n0.624873 0.174112 0.538490 O\n0.753593 0.955085 0.428580 O\n0.769700 0.703741 0.651012 O\n0.150312 0.009950 0.837724 O\n0.753593 0.455085 0.071420 O\n0.113487 0.202409 0.201383 O\n0.730300 0.203741 0.348988 O\n0.124873 0.825888 0.961510 O\n0.246407 0.044915 0.571420 O\n0.375127 0.825888 0.461510 O\n0.849688 0.990050 0.162276 O\n0.769700 0.203741 0.848988 O\n0.650312 0.990050 0.662276 O\n0.375127 0.325888 0.038490 O\n0.124873 0.325888 0.538490 O\n0.746407 0.455085 0.571420 O\n0.746407 0.955085 0.928580 O\n0.650312 0.490050 0.837724 O\n0.875127 0.674112 0.461510 O\n0.875127 0.174112 0.038490 O\n0.624873 0.674112 0.961510 O\n0.849688 0.490050 0.337724 O\n0.730300 0.703741 0.151012 O\n0.230300 0.296259 0.348988 O\n0.150312 0.509950 0.662276 O\n0.349688 0.509950 0.162276 O\n0.386513 0.202409 0.701383 O\n0.349688 0.009950 0.337724 O\n0.386513 0.702409 0.798617 O\n",
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"formula_full": "Bi8 W8 O40",
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"spacegroup": 61
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{
"id": "mp-1103879",
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"structure_string": "Ca2 Ni10 H1\n1.0\n-2.490532 -4.313728 0.000000\n-2.492557 4.314897 0.000020\n0.000021 -0.000012 -7.914197\nCa Ni H\n2 10 1\ndirect\n0.999989 0.999977 0.000072 Ca\n0.000009 0.000018 0.498511 Ca\n0.666672 0.333345 0.012158 Ni\n0.333336 0.666672 0.003585 Ni\n0.492955 0.507252 0.745808 Ni\n0.014297 0.507252 0.745808 Ni\n0.492822 0.985643 0.745843 Ni\n0.666665 0.333329 0.499202 Ni\n0.333350 0.666701 0.496712 Ni\n0.499056 0.500887 0.252493 Ni\n0.001831 0.500887 0.252493 Ni\n0.499088 0.998177 0.252477 Ni\n0.666529 0.333058 0.810238 H\n",
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"volume": 170.1441712736979,
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{
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"structure_string": "Nb2 Te2 Cl18\n1.0\n6.704813 0.000000 0.000000\n-0.196357 9.789343 0.000000\n-3.105231 -3.408300 10.884911\nNb Te Cl\n2 2 18\ndirect\n0.134204 0.265714 0.711224 Nb\n0.865796 0.734286 0.288776 Nb\n0.299642 0.338375 0.164247 Te\n0.700358 0.661625 0.835753 Te\n0.476870 0.131739 0.157563 Cl\n0.523130 0.868261 0.842437 Cl\n0.279582 0.366928 0.364059 Cl\n0.720418 0.633072 0.635941 Cl\n0.110011 0.741802 0.470072 Cl\n0.889989 0.258198 0.529928 Cl\n0.724075 0.496603 0.284284 Cl\n0.275925 0.503397 0.715716 Cl\n0.008632 0.942714 0.273445 Cl\n0.991368 0.057286 0.726555 Cl\n0.099967 0.600991 0.172138 Cl\n0.900033 0.399009 0.827862 Cl\n0.616972 0.690971 0.085240 Cl\n0.383028 0.309029 0.914760 Cl\n0.622832 0.843489 0.380349 Cl\n0.377168 0.156511 0.619651 Cl\n0.027480 0.792014 0.932996 Cl\n0.972520 0.207986 0.067004 Cl\n",
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{
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{
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"structure_string": "V24 Cu3 O60\n1.0\n-9.503586 0.000000 0.000000\n2.775159 10.690134 0.000000\n-1.002875 -4.738934 -11.000675\nV Cu O\n24 3 60\ndirect\n0.083238 0.882014 0.025260 V\n0.157271 0.591872 0.012772 V\n0.367054 0.908065 0.200398 V\n0.118622 0.902546 0.454505 V\n0.129800 0.091984 0.295768 V\n0.380826 0.101301 0.047999 V\n0.581701 0.881942 0.524556 V\n0.332901 0.883483 0.776893 V\n0.833935 0.875833 0.276860 V\n0.099133 0.404122 0.740016 V\n0.596851 0.405301 0.240883 V\n0.343949 0.406008 0.487465 V\n0.657083 0.592932 0.514332 V\n0.407466 0.590691 0.761177 V\n0.901614 0.595140 0.260219 V\n0.670884 0.115086 0.224093 V\n0.418138 0.120647 0.474626 V\n0.166511 0.117811 0.724100 V\n0.868561 0.906220 0.702953 V\n0.621010 0.898309 0.949727 V\n0.630771 0.099742 0.798944 V\n0.879138 0.098542 0.546480 V\n0.844733 0.408677 0.987799 V\n0.915549 0.116212 0.974679 V\n0.018998 0.363292 0.285993 Cu\n0.484922 0.641885 0.214995 Cu\n0.973986 0.634487 0.714388 Cu\n0.001569 0.916965 0.177661 O\n0.216206 0.779513 0.082518 O\n0.000387 0.269088 0.069212 O\n0.495961 0.951016 0.087166 O\n0.236476 0.952465 0.331636 O\n0.267526 0.543501 0.072177 O\n0.013335 0.536764 0.313549 O\n0.433621 0.794074 0.222096 O\n0.188640 0.791570 0.469196 O\n0.309024 0.209885 0.031509 O\n0.063628 0.208394 0.276695 O\n0.487051 0.465182 0.187357 O\n0.232392 0.457024 0.431406 O\n0.001665 0.000925 0.998191 O\n0.749642 0.004468 0.251248 O\n0.497374 0.999802 0.500861 O\n0.250431 0.000350 0.749960 O\n0.001943 0.048544 0.416962 O\n0.265615 0.046132 0.160878 O\n0.231723 0.731114 0.698457 O\n0.724712 0.724551 0.199293 O\n0.496199 0.730429 0.428291 O\n0.535796 0.221383 0.163832 O\n0.034490 0.218928 0.665680 O\n0.288787 0.222781 0.418868 O\n0.747060 0.924579 0.440890 O\n0.254516 0.923751 0.935130 O\n0.500822 0.919664 0.685470 O\n0.268709 0.424143 0.647512 O\n0.021109 0.423875 0.897603 O\n0.768050 0.427740 0.145966 O\n0.520426 0.424393 0.396108 O\n0.233107 0.571650 0.855280 O\n0.981148 0.576834 0.102861 O\n0.733093 0.573255 0.354084 O\n0.480549 0.573547 0.603796 O\n0.496639 0.080153 0.315743 O\n0.747962 0.076043 0.062962 O\n0.247414 0.078685 0.563923 O\n0.464108 0.779152 0.835912 O\n0.964334 0.779591 0.333646 O\n0.709662 0.775498 0.582622 O\n0.770235 0.271239 0.300592 O\n0.511690 0.269579 0.560598 O\n0.257437 0.269709 0.807942 O\n0.992984 0.946470 0.579979 O\n0.738554 0.951103 0.839353 O\n0.770111 0.543490 0.570475 O\n0.516247 0.539637 0.816067 O\n0.938854 0.792030 0.721686 O\n0.689655 0.790090 0.970103 O\n0.811419 0.209644 0.530314 O\n0.563530 0.207246 0.776813 O\n0.737447 0.461140 0.932526 O\n0.988895 0.463570 0.686353 O\n0.506225 0.051544 0.913857 O\n0.759363 0.047360 0.667497 O\n0.997809 0.730155 0.929643 O\n0.784243 0.220646 0.915124 O\n0.999151 0.082801 0.815632 O\n",
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"formula_full": "V24 Cu3 O60",
"formula_reduced": "V8CuO20",
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"energy_uncorrected": -637.76075093,
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"updated_at": "2021-11-28T01:38:37.736000Z",
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},
{
"id": "mp-1076391",
"created_at": "2022-09-04T14:48:15.913839Z",
"structure_string": "K4 W4 O10\n1.0\n-2.951064 2.976963 8.028945\n2.951064 -2.976963 8.028945\n2.951064 2.976963 -8.028945\nK W O\n4 4 10\ndirect\n0.873703 0.391257 0.478849 K\n0.126297 0.605146 0.517554 K\n0.412408 0.891257 0.517554 K\n0.587592 0.105146 0.478849 K\n0.000000 0.983880 0.983880 W\n0.500000 0.483880 0.983880 W\n0.812107 0.804045 0.116153 W\n0.187893 0.304045 0.991938 W\n0.756898 0.746752 0.486207 O\n0.243102 0.729308 0.989854 O\n0.760545 0.246752 0.989854 O\n0.239455 0.229308 0.486207 O\n0.824102 0.842046 0.939991 O\n0.175898 0.115889 0.017944 O\n0.402055 0.342046 0.017944 O\n0.597945 0.615889 0.939991 O\n0.899457 0.117676 0.517133 O\n0.100543 0.617676 0.218220 O\n",
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}
]
}