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{
"id": "mp-13094",
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"structure_string": "Y2 Al4 Ni2\n1.0\n2.025862 -5.145344 0.000000\n2.025862 5.145344 0.000000\n0.000000 0.000000 6.871327\nY Al Ni\n2 4 2\ndirect\n0.060573 0.939427 0.250000 Y\n0.939427 0.060573 0.750000 Y\n0.658393 0.341607 0.945215 Al\n0.341607 0.658393 0.054785 Al\n0.341607 0.658393 0.445215 Al\n0.658393 0.341607 0.554785 Al\n0.783875 0.216125 0.250000 Ni\n0.216125 0.783875 0.750000 Ni\n",
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{
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"structure_string": "Ba4 Si8 O36\n1.0\n5.376030 0.000000 0.000000\n0.000000 7.835753 0.000000\n0.000000 0.000000 16.009509\nBa Si O\n4 8 36\ndirect\n0.819742 0.250000 0.018659 Ba\n0.319742 0.250000 0.481341 Ba\n0.180258 0.750000 0.981341 Ba\n0.680258 0.750000 0.518659 Ba\n0.685647 0.042820 0.299059 Si\n0.185647 0.457180 0.200941 Si\n0.314353 0.542820 0.700941 Si\n0.814353 0.957180 0.799059 Si\n0.314353 0.957180 0.700941 Si\n0.814353 0.542820 0.799059 Si\n0.685647 0.457180 0.299059 Si\n0.185647 0.042820 0.200941 Si\n0.937576 0.973506 0.251934 O\n0.437576 0.526494 0.248066 O\n0.062424 0.473506 0.748066 O\n0.562424 0.026494 0.751934 O\n0.062424 0.026494 0.748066 O\n0.562424 0.473506 0.751934 O\n0.937576 0.526494 0.251934 O\n0.437576 0.973506 0.248066 O\n0.668078 0.983717 0.396281 O\n0.168078 0.516283 0.103719 O\n0.331922 0.483717 0.603719 O\n0.831922 0.016283 0.896281 O\n0.331922 0.016283 0.603719 O\n0.831922 0.483717 0.896281 O\n0.668078 0.516283 0.396281 O\n0.168078 0.983717 0.103719 O\n0.677213 0.250000 0.291110 O\n0.177213 0.250000 0.208890 O\n0.322787 0.750000 0.708890 O\n0.822787 0.750000 0.791110 O\n0.816829 0.250000 0.453043 O\n0.316829 0.250000 0.046957 O\n0.183171 0.750000 0.546957 O\n0.683171 0.750000 0.953043 O\n0.634409 0.889722 0.085895 O\n0.134409 0.610278 0.414105 O\n0.365591 0.389722 0.914105 O\n0.865591 0.110278 0.585895 O\n0.365591 0.110278 0.914105 O\n0.865591 0.389722 0.585895 O\n0.634409 0.610278 0.085895 O\n0.134409 0.889722 0.414105 O\n0.797402 0.250000 0.624010 O\n0.297402 0.250000 0.875990 O\n0.202598 0.750000 0.375990 O\n0.702598 0.750000 0.124010 O\n",
"nsites": 48,
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"elements": [
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"density": 3.3239379636737496,
"density_atomic": 0.0711739065152905,
"volume": 674.4044601470346,
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"formula_full": "Ba4 Si8 O36",
"formula_reduced": "BaSi2O9",
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"updated_at": "2021-11-28T01:34:27.512000Z",
"spacegroup": 62
},
{
"id": "mp-505511",
"created_at": "2022-09-04T14:39:43.766973Z",
"structure_string": "Co8 As8 Se8\n1.0\n5.773649 0.000000 0.000000\n0.000000 5.861159 0.000000\n0.000000 0.000000 11.530869\nCo As Se\n8 8 8\ndirect\n0.002516 0.175264 0.372774 Co\n0.502516 0.324736 0.627226 Co\n0.997484 0.675264 0.127226 Co\n0.497484 0.824736 0.872774 Co\n0.997484 0.824736 0.627226 Co\n0.497484 0.675264 0.372774 Co\n0.002516 0.324736 0.872774 Co\n0.502516 0.175264 0.127226 Co\n0.366347 0.315489 0.435109 As\n0.866347 0.184511 0.564891 As\n0.633653 0.815489 0.064891 As\n0.133653 0.684511 0.935109 As\n0.633653 0.684511 0.564891 As\n0.133653 0.815489 0.435109 As\n0.366347 0.184511 0.935109 As\n0.866347 0.315489 0.064891 As\n0.121960 0.057245 0.180279 Se\n0.621960 0.442755 0.819721 Se\n0.878040 0.557245 0.319721 Se\n0.378040 0.942755 0.680279 Se\n0.878040 0.942755 0.819721 Se\n0.378040 0.557245 0.180279 Se\n0.121960 0.442755 0.680279 Se\n0.621960 0.057245 0.319721 Se\n",
"nsites": 24,
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"elements": [
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"density": 7.245109977099209,
"density_atomic": 0.06150569388587355,
"volume": 390.2077756334727,
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"formula_full": "Co8 As8 Se8",
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"updated_at": "2021-11-28T01:34:33.406000Z",
"spacegroup": 61
},
{
"id": "mp-753250",
"created_at": "2022-09-04T14:39:43.768263Z",
"structure_string": "Li8 Co4 Sn4 P8 O32\n1.0\n0.129695 6.108377 4.875388\n0.128607 -6.111830 4.880214\n11.457593 0.001613 0.284794\nLi Co Sn P O\n8 4 4 8 32\ndirect\n0.999971 0.999981 0.999994 Li\n0.500045 0.500045 0.999988 Li\n0.252754 0.751376 0.998913 Li\n0.747177 0.248601 0.001079 Li\n0.250378 0.249756 0.500120 Li\n0.749628 0.750232 0.499889 Li\n0.499993 0.999979 0.500006 Li\n0.999971 0.500018 0.499998 Li\n0.112609 0.861952 0.301768 Co\n0.887338 0.137956 0.698190 Co\n0.611574 0.361927 0.301396 Co\n0.388145 0.638023 0.698502 Co\n0.624177 0.873090 0.221636 Sn\n0.127047 0.377371 0.221874 Sn\n0.375681 0.126767 0.778366 Sn\n0.873053 0.622726 0.778097 Sn\n0.306867 0.056569 0.112770 P\n0.806365 0.556435 0.112994 P\n0.693136 0.943445 0.887244 P\n0.193675 0.443514 0.887007 P\n0.835956 0.085569 0.421586 P\n0.335554 0.586058 0.424066 P\n0.164043 0.914440 0.578343 P\n0.664451 0.413975 0.576004 P\n0.743429 0.992472 0.013953 O\n0.242689 0.494497 0.013563 O\n0.256524 0.007573 0.986069 O\n0.757408 0.505423 0.986434 O\n0.464942 0.210146 0.121302 O\n0.959435 0.714671 0.121856 O\n0.535223 0.789727 0.878714 O\n0.040365 0.285529 0.878134 O\n0.493643 0.744220 0.416223 O\n0.994102 0.243465 0.413903 O\n0.506372 0.255811 0.583826 O\n0.005877 0.756541 0.586040 O\n0.230107 0.980977 0.451684 O\n0.731918 0.480168 0.449528 O\n0.769880 0.019067 0.548240 O\n0.268147 0.519855 0.550537 O\n0.134680 0.086026 0.177712 O\n0.629582 0.579819 0.176030 O\n0.330841 0.880531 0.176181 O\n0.836020 0.384433 0.178074 O\n0.669023 0.119400 0.823811 O\n0.164489 0.615855 0.822050 O\n0.865445 0.914149 0.822341 O\n0.370214 0.419718 0.823907 O\n0.670207 0.126434 0.360170 O\n0.170779 0.627947 0.362504 O\n0.877122 0.919835 0.360295 O\n0.377576 0.421198 0.362964 O\n0.122835 0.080154 0.639637 O\n0.622553 0.578931 0.637177 O\n0.329727 0.873533 0.639744 O\n0.829257 0.372089 0.637569 O\n",
"nsites": 56,
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"elements": [
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],
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"density": 3.71241962743053,
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"volume": 682.5116185397691,
"volume_molar": 7.339608994967706,
"formula_full": "Li8 Co4 Sn4 P8 O32",
"formula_reduced": "Li2CoSn(PO4)2",
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"spacegroup": 11
},
{
"id": "mp-13853",
"created_at": "2022-09-04T14:39:43.770867Z",
"structure_string": "P12 Ir4\n1.0\n-4.041637 4.041637 4.041637\n4.041637 -4.041637 4.041637\n4.041637 4.041637 -4.041637\nP Ir\n12 4\ndirect\n0.860563 0.645237 0.505800 P\n0.860563 0.354763 0.215326 P\n0.139437 0.645237 0.784674 P\n0.354763 0.494200 0.139437 P\n0.139437 0.354763 0.494200 P\n0.645237 0.784674 0.139437 P\n0.215326 0.860563 0.354763 P\n0.645237 0.505800 0.860563 P\n0.784674 0.139437 0.645237 P\n0.354763 0.215326 0.860563 P\n0.505800 0.860563 0.645237 P\n0.494200 0.139437 0.354763 P\n0.000000 0.000000 0.500000 Ir\n0.000000 0.500000 0.000000 Ir\n0.500000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Ir-P",
"density": 7.171875105609506,
"density_atomic": 0.06058820373781144,
"volume": 264.0778074431482,
"volume_molar": 9.939460800092586,
"formula_full": "P12 Ir4",
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"spacegroup": 204
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{
"id": "mp-26173",
"created_at": "2022-09-04T14:39:43.777565Z",
"structure_string": "Li1 Bi3 P2 O10\n1.0\n5.651299 0.000000 0.000000\n-1.230048 6.632713 0.000000\n-2.224700 -2.374406 6.059978\nLi Bi P O\n1 3 2 10\ndirect\n0.780592 0.490215 0.905032 Li\n0.578043 0.813701 0.249768 Bi\n0.247497 0.605193 0.654770 Bi\n0.023590 0.002585 0.003473 Bi\n0.245662 0.069052 0.586827 P\n0.633799 0.382411 0.332860 P\n0.359838 0.309003 0.744680 O\n0.461710 0.961716 0.574548 O\n0.170757 0.719940 0.983553 O\n0.054974 0.051725 0.356156 O\n0.801733 0.492047 0.230626 O\n0.656443 0.753523 0.934616 O\n0.805645 0.412578 0.573042 O\n0.502367 0.133615 0.191181 O\n0.406298 0.485800 0.327058 O\n0.067453 0.927317 0.663908 O\n",
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"elements": [
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"P",
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"formula_full": "Li1 Bi3 P2 O10",
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{
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"structure_string": "K1 Zn1 Cu1 Te2\n1.0\n-2.152589 2.152589 7.537627\n2.152589 -2.152589 7.537627\n2.152589 2.152589 -7.537627\nK Zn Cu Te\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.750000 0.250000 0.500000 Zn\n0.250000 0.750000 0.500000 Cu\n0.641059 0.641059 0.000000 Te\n0.358941 0.358941 0.000000 Te\n",
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"formula_full": "K1 Zn1 Cu1 Te2",
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{
"id": "mp-758523",
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"structure_string": "Ag4 Hg4\n1.0\n5.531463 0.000000 0.000000\n0.000000 5.531463 0.000000\n0.000000 0.000000 5.531463\nAg Hg\n4 4\ndirect\n0.148817 0.351183 0.648817 Ag\n0.351183 0.648817 0.148817 Ag\n0.648817 0.148817 0.351183 Ag\n0.851183 0.851183 0.851183 Ag\n0.154768 0.154768 0.154768 Hg\n0.345232 0.845232 0.654768 Hg\n0.654768 0.345232 0.845232 Hg\n0.845232 0.654768 0.345232 Hg\n",
"nsites": 8,
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"volume": 169.246632081953,
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"formula_full": "Ag4 Hg4",
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{
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"structure_string": "Sc2 O3\n1.0\n1.694840 -2.935549 0.000000\n1.694840 2.935549 0.000000\n0.000000 0.000000 5.666015\nSc O\n2 3\ndirect\n0.666667 0.333333 0.751167 Sc\n0.333333 0.666667 0.248833 Sc\n0.666667 0.333333 0.352039 O\n0.333333 0.666667 0.647961 O\n0.000000 0.000000 0.000000 O\n",
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"formula_full": "Sc2 O3",
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{
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{
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{
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}