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{
"id": "mp-541238",
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"structure_string": "K2 Ti4 P6 O24\n1.0\n8.162890 -4.247200 0.000000\n8.162890 4.247200 0.000000\n5.953047 0.000000 7.016603\nK Ti P O\n2 4 6 24\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 K\n0.149500 0.149500 0.149500 Ti\n0.350500 0.350500 0.350500 Ti\n0.850500 0.850500 0.850500 Ti\n0.649500 0.649500 0.649500 Ti\n0.531862 0.968138 0.250000 P\n0.968138 0.250000 0.531862 P\n0.250000 0.531862 0.968138 P\n0.468138 0.031862 0.750000 P\n0.031862 0.750000 0.468138 P\n0.750000 0.468138 0.031862 P\n0.249137 0.510692 0.147711 O\n0.510692 0.147711 0.249137 O\n0.147711 0.249137 0.510692 O\n0.989308 0.250863 0.352289 O\n0.250863 0.352289 0.989308 O\n0.352289 0.989308 0.250863 O\n0.750863 0.489308 0.852289 O\n0.489308 0.852289 0.750863 O\n0.852289 0.750863 0.489308 O\n0.010692 0.749137 0.647711 O\n0.749137 0.647711 0.010692 O\n0.647711 0.010692 0.749137 O\n0.069571 0.703319 0.931969 O\n0.703319 0.931969 0.069571 O\n0.931969 0.069571 0.703319 O\n0.796681 0.430429 0.568031 O\n0.430429 0.568031 0.796681 O\n0.568031 0.796681 0.430429 O\n0.930429 0.296681 0.068031 O\n0.296681 0.068031 0.930429 O\n0.068031 0.930429 0.296681 O\n0.203319 0.569571 0.431969 O\n0.569571 0.431969 0.203319 O\n0.431969 0.203319 0.569571 O\n",
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"updated_at": "2021-11-28T01:37:57.434000Z",
"spacegroup": 167
},
{
"id": "mp-1223576",
"created_at": "2022-09-04T14:47:10.316009Z",
"structure_string": "La1 Ce1 Mo12 S16\n1.0\n6.518988 0.000000 0.000000\n0.128449 6.522415 0.000000\n0.266620 0.268770 13.059046\nLa Ce Mo S\n1 1 12 16\ndirect\n0.000000 0.000000 0.500000 La\n0.000000 0.000000 0.000000 Ce\n0.225857 0.420211 0.782113 Mo\n0.225570 0.418853 0.280772 Mo\n0.563435 0.226379 0.710341 Mo\n0.562960 0.225025 0.209277 Mo\n0.419538 0.564000 0.613179 Mo\n0.419024 0.563066 0.111501 Mo\n0.774430 0.581147 0.719228 Mo\n0.774143 0.579789 0.217887 Mo\n0.437040 0.774975 0.790723 Mo\n0.436565 0.773621 0.289659 Mo\n0.580976 0.436934 0.888499 Mo\n0.580462 0.436000 0.386821 Mo\n0.749727 0.376454 0.563411 S\n0.751814 0.372859 0.062722 S\n0.126501 0.749372 0.688101 S\n0.126109 0.752318 0.186204 S\n0.373294 0.126531 0.876864 S\n0.376311 0.125837 0.374548 S\n0.248186 0.627141 0.937278 S\n0.250273 0.623546 0.436589 S\n0.873891 0.247682 0.813796 S\n0.873499 0.250628 0.311899 S\n0.623689 0.874163 0.625452 S\n0.626706 0.873469 0.123136 S\n0.243955 0.244573 0.622248 S\n0.241377 0.242305 0.120380 S\n0.758623 0.757695 0.879620 S\n0.756045 0.755427 0.377752 S\n",
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"elements": [
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],
"chemical_system": "Ce-La-Mo-S",
"density": 5.811632643726796,
"density_atomic": 0.05402828639996309,
"volume": 555.2646955691805,
"volume_molar": 11.14627385258718,
"formula_full": "La1 Ce1 Mo12 S16",
"formula_reduced": "LaCe(Mo3S4)4",
"formula_anonymous": "ABC12D16",
"energy": -243.35819157,
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"updated_at": "2021-11-28T01:37:54.053000Z",
"spacegroup": 2
},
{
"id": "mp-541933",
"created_at": "2022-09-04T14:47:10.308065Z",
"structure_string": "Cr2 Hg10 S4 O10\n1.0\n7.200617 0.000000 0.000000\n3.018110 7.906199 0.000000\n1.602777 0.601724 9.523277\nCr Hg S O\n2 10 4 10\ndirect\n0.407455 0.622954 0.700952 Cr\n0.592545 0.377046 0.299048 Cr\n0.849656 0.434892 0.918439 Hg\n0.150344 0.565108 0.081561 Hg\n0.613489 0.718498 0.026716 Hg\n0.386511 0.281502 0.973284 Hg\n0.000000 0.000000 0.000000 Hg\n0.000000 0.500000 0.500000 Hg\n0.193962 0.819614 0.348298 Hg\n0.806038 0.180386 0.651702 Hg\n0.668541 0.877767 0.338655 Hg\n0.331459 0.122233 0.661345 Hg\n0.410402 0.949707 0.189258 S\n0.589598 0.050293 0.810742 S\n0.897749 0.801188 0.511025 S\n0.102251 0.198812 0.488975 S\n0.261273 0.511069 0.695965 O\n0.738727 0.488931 0.304035 O\n0.649980 0.489086 0.695084 O\n0.350020 0.510914 0.304916 O\n0.342838 0.719430 0.852317 O\n0.657162 0.280570 0.147683 O\n0.022887 0.184046 0.849089 O\n0.977113 0.815954 0.150911 O\n0.385361 0.769404 0.566490 O\n0.614639 0.230596 0.433510 O\n",
"nsites": 26,
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"elements": [
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"Hg",
"S",
"O"
],
"chemical_system": "Cr-Hg-O-S",
"density": 7.345153627963766,
"density_atomic": 0.04795672072596843,
"volume": 542.1555020112347,
"volume_molar": 12.55744902661584,
"formula_full": "Cr2 Hg10 S4 O10",
"formula_reduced": "CrHg5S2O5",
"formula_anonymous": "AB2C5D5",
"energy": -111.28004011000002,
"energy_per_atom": -4.280001542692308,
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"updated_at": "2021-11-28T01:37:56.516000Z",
"spacegroup": 2
},
{
"id": "mp-1093796",
"created_at": "2022-09-04T14:47:10.296051Z",
"structure_string": "Sr1 Ca1 Pb2\n1.0\n-6.383069 6.429656 9.369479\n6.383069 -6.429656 9.369479\n6.383069 6.429656 -9.369479\nSr Ca Pb\n1 1 2\ndirect\n0.500000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Ca\n0.243709 0.000000 0.243709 Pb\n0.756291 0.000000 0.756291 Pb\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ca-Pb-Sr",
"density": 0.5852402565293496,
"density_atomic": 0.00260056241082329,
"volume": 1538.1288229624429,
"volume_molar": 231.5707069723238,
"formula_full": "Sr1 Ca1 Pb2",
"formula_reduced": "SrCaPb2",
"formula_anonymous": "ABC2",
"energy": -6.59608312,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:53.532000Z",
"spacegroup": 71
},
{
"id": "mp-862600",
"created_at": "2022-09-04T14:47:10.295271Z",
"structure_string": "Be2 Pt1 Rh1\n1.0\n0.000000 2.811511 2.811511\n2.811511 0.000000 2.811511\n2.811511 2.811511 0.000000\nBe Pt Rh\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Be\n0.250000 0.250000 0.250000 Be\n0.500000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 4,
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"elements": [
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"Rh"
],
"chemical_system": "Be-Pt-Rh",
"density": 11.806084218372579,
"density_atomic": 0.08999339473539575,
"volume": 44.44770654291965,
"volume_molar": 6.691758631515878,
"formula_full": "Be2 Pt1 Rh1",
"formula_reduced": "Be2PtRh",
"formula_anonymous": "ABC2",
"energy": -23.97593027,
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"energy_above_hull": null,
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"energy_uncorrected": -23.97593027,
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"updated_at": "2021-11-28T01:37:59.958000Z",
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},
{
"id": "mp-1221639",
"created_at": "2022-09-04T14:47:10.290020Z",
"structure_string": "Mn1 Ga1\n1.0\n1.373702 -2.379322 0.000000\n1.373702 2.379322 0.000000\n0.000000 0.000000 4.118838\nMn Ga\n1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.333333 0.666667 0.500000 Ga\n",
"nsites": 2,
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"elements": [
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],
"chemical_system": "Ga-Mn",
"density": 7.688283748721617,
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"volume": 26.924674227860102,
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"formula_full": "Mn1 Ga1",
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"energy": -12.26193021,
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"updated_at": "2021-11-28T01:37:55.539000Z",
"spacegroup": 187
},
{
"id": "mp-1283831",
"created_at": "2022-09-04T14:47:10.289966Z",
"structure_string": "Sr8 Ta4 Co4 O24\n1.0\n-3.949163 -3.975667 -0.009771\n-0.009669 3.975570 -3.951620\n11.822259 -7.955115 -11.829621\nSr Ta Co O\n8 4 4 24\ndirect\n0.311256 0.688742 0.935395 Sr\n0.561094 0.438799 0.685335 Sr\n0.062909 0.937157 0.188883 Sr\n0.813631 0.186410 0.439691 Sr\n0.936294 0.063565 0.810302 Sr\n0.188917 0.811118 0.564697 Sr\n0.687168 0.312836 0.061088 Sr\n0.438764 0.561298 0.314576 Sr\n0.623414 0.376740 0.871247 Ta\n0.875010 0.124974 0.625023 Ta\n0.374884 0.624970 0.124959 Ta\n0.126712 0.873275 0.378751 Ta\n0.249016 0.750875 0.748865 Co\n0.500976 0.499055 0.501157 Co\n0.999409 0.000608 0.998436 Co\n0.750582 0.249395 0.251535 Co\n0.940961 0.568376 0.809436 O\n0.191008 0.314182 0.562241 O\n0.687771 0.813229 0.061267 O\n0.438181 0.058132 0.314396 O\n0.311531 0.191521 0.935666 O\n0.559034 0.935866 0.687786 O\n0.062531 0.437478 0.188655 O\n0.809019 0.681385 0.440575 O\n0.807885 0.191518 0.934177 O\n0.063896 0.936058 0.687373 O\n0.561599 0.438853 0.187591 O\n0.317382 0.682772 0.440461 O\n0.432534 0.567013 0.809526 O\n0.686045 0.313943 0.562666 O\n0.188714 0.811688 0.062412 O\n0.942021 0.058254 0.315806 O\n0.807618 0.687377 0.935540 O\n0.064069 0.440901 0.687751 O\n0.562744 0.937556 0.188615 O\n0.318739 0.191050 0.440562 O\n0.431255 0.058761 0.809456 O\n0.685823 0.809019 0.562258 O\n0.187451 0.313114 0.061405 O\n0.942151 0.562135 0.314441 O\n",
"nsites": 40,
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"elements": [
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],
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"volume": 496.51614303063025,
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"formula_full": "Sr8 Ta4 Co4 O24",
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"energy": -323.98141100000004,
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{
"id": "mp-568729",
"created_at": "2022-09-04T14:47:10.289888Z",
"structure_string": "Nd8 Fe56 C4\n1.0\n8.738233 0.000000 0.000000\n0.000000 8.738233 0.000000\n0.000000 0.000000 12.444944\nNd Fe C\n8 56 4\ndirect\n0.175907 0.824093 0.000000 Nd\n0.262750 0.737250 0.500000 Nd\n0.237250 0.237250 0.000000 Nd\n0.324093 0.324093 0.500000 Nd\n0.824093 0.175907 0.000000 Nd\n0.737250 0.262750 0.500000 Nd\n0.762750 0.762750 0.000000 Nd\n0.675907 0.675907 0.500000 Nd\n0.358528 0.027975 0.178857 Fe\n0.956939 0.738648 0.390198 Fe\n0.394231 0.605769 0.257184 Fe\n0.641472 0.972025 0.178857 Fe\n0.761352 0.456939 0.109802 Fe\n0.043061 0.261352 0.609802 Fe\n0.190702 0.809298 0.252185 Fe\n0.690702 0.690702 0.752185 Fe\n0.972025 0.641472 0.821143 Fe\n0.738648 0.956939 0.390198 Fe\n0.043061 0.261352 0.390198 Fe\n0.141472 0.527975 0.321143 Fe\n0.000000 0.000000 0.896837 Fe\n0.527975 0.141472 0.678857 Fe\n0.641472 0.972025 0.821143 Fe\n0.761352 0.456939 0.890198 Fe\n0.309298 0.309298 0.247815 Fe\n0.261352 0.043061 0.609802 Fe\n0.858528 0.472025 0.678857 Fe\n0.190702 0.809298 0.747815 Fe\n0.894231 0.894231 0.242816 Fe\n0.358528 0.027975 0.821143 Fe\n0.809298 0.190702 0.252185 Fe\n0.000000 0.000000 0.103163 Fe\n0.105769 0.105769 0.242816 Fe\n0.500000 0.500000 0.396837 Fe\n0.894231 0.894231 0.757184 Fe\n0.105769 0.105769 0.757184 Fe\n0.605769 0.394231 0.257184 Fe\n0.543061 0.238648 0.109802 Fe\n0.141472 0.527975 0.678857 Fe\n0.500000 0.000000 0.000000 Fe\n0.543061 0.238648 0.890198 Fe\n0.858528 0.472025 0.321143 Fe\n0.527975 0.141472 0.321143 Fe\n0.456939 0.761352 0.890198 Fe\n0.261352 0.043061 0.390198 Fe\n0.690702 0.690702 0.247815 Fe\n0.238648 0.543061 0.109802 Fe\n0.956939 0.738648 0.609802 Fe\n0.027975 0.358528 0.821143 Fe\n0.472025 0.858528 0.678857 Fe\n0.309298 0.309298 0.752185 Fe\n0.500000 0.500000 0.603163 Fe\n0.238648 0.543061 0.890198 Fe\n0.394231 0.605769 0.742816 Fe\n0.027975 0.358528 0.178857 Fe\n0.456939 0.761352 0.109802 Fe\n0.972025 0.641472 0.178857 Fe\n0.738648 0.956939 0.609802 Fe\n0.000000 0.500000 0.000000 Fe\n0.605769 0.394231 0.742816 Fe\n0.809298 0.190702 0.747815 Fe\n0.500000 0.000000 0.500000 Fe\n0.472025 0.858528 0.321143 Fe\n0.000000 0.500000 0.500000 Fe\n0.624416 0.375584 0.000000 C\n0.375584 0.624416 0.000000 C\n0.124416 0.124416 0.500000 C\n0.875584 0.875584 0.500000 C\n",
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"formula_full": "Nd8 Fe56 C4",
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"spacegroup": 136
},
{
"id": "mp-1027274",
"created_at": "2022-09-04T14:47:10.283896Z",
"structure_string": "Mo2 W2 Se2 S6\n1.0\n1.609926 -2.788473 0.000000\n1.609926 2.788473 0.000000\n0.000000 0.000000 36.383935\nMo W Se S\n2 2 2 6\ndirect\n0.000000 0.000000 0.093918 Mo\n0.333333 0.666667 0.657549 Mo\n0.000000 0.000000 0.469647 W\n0.333333 0.666667 0.281796 W\n0.000000 0.000000 0.704604 Se\n0.000000 0.000000 0.610502 Se\n0.000000 0.000000 0.324745 S\n0.333333 0.666667 0.051104 S\n0.333333 0.666667 0.426706 S\n0.333333 0.666667 0.136732 S\n0.333333 0.666667 0.512602 S\n0.000000 0.000000 0.238845 S\n",
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"volume": 326.6720821958247,
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"formula_full": "Mo2 W2 Se2 S6",
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{
"id": "mp-1234117",
"created_at": "2022-09-04T14:47:10.280133Z",
"structure_string": "Mg1 Zr3 U7 O20\n1.0\n0.135130 2.755360 2.620167\n-5.299866 2.833917 -2.964664\n-8.248435 -12.233651 8.603696\nMg Zr U O\n1 3 7 20\ndirect\n0.332307 0.102097 0.899641 Mg\n0.538283 0.834979 0.764056 Zr\n0.184665 0.405000 0.401684 Zr\n0.389423 0.471492 0.031867 Zr\n0.994092 0.392806 0.783085 U\n0.858512 0.637024 0.583928 U\n0.703602 0.901574 0.399232 U\n0.350075 0.138958 0.582628 U\n0.053566 0.660248 0.215874 U\n0.560400 0.169427 0.219662 U\n0.921242 0.916871 0.023370 U\n0.812189 0.959240 0.888437 O\n0.389323 0.752804 0.989977 O\n0.816957 0.949920 0.537934 O\n0.410790 0.832514 0.635393 O\n0.528000 0.560756 0.808645 O\n0.130515 0.370734 0.912592 O\n0.994423 0.718377 0.730671 O\n0.165309 0.711220 0.356798 O\n0.893394 0.313542 0.644010 O\n0.592332 0.847960 0.258347 O\n0.311996 0.454205 0.539306 O\n0.739677 0.570301 0.443812 O\n0.355645 0.131163 0.779608 O\n0.671963 0.219775 0.355347 O\n0.506636 0.467896 0.164093 O\n0.102111 0.354847 0.267712 O\n0.244571 0.097721 0.445412 O\n0.932112 0.582824 0.068271 O\n0.013538 0.995174 0.159128 O\n0.475462 0.155102 0.023669 O\n",
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"elements": [
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"O"
],
"chemical_system": "Mg-O-U-Zr",
"density": 8.976471913644529,
"density_atomic": 0.07336524117039142,
"volume": 422.5434211822766,
"volume_molar": 8.20843857926334,
"formula_full": "Mg1 Zr3 U7 O20",
"formula_reduced": "MgZr3U7O20",
"formula_anonymous": "AB3C7D20",
"energy": -314.74198835,
"energy_per_atom": -10.152967366129031,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.073000Z",
"spacegroup": 1
},
{
"id": "mp-1235015",
"created_at": "2022-09-04T14:47:10.272556Z",
"structure_string": "Li1 Co1 Pt3 O6\n1.0\n3.181802 0.000000 0.000000\n0.000000 6.392780 -1.908375\n0.000000 0.148569 6.235481\nLi Co Pt O\n1 1 3 6\ndirect\n0.000000 0.244679 0.709923 Li\n0.000000 0.549132 0.536692 Co\n0.000000 0.994624 0.999705 Pt\n0.500001 0.509241 0.015787 Pt\n0.500001 0.967791 0.478021 Pt\n0.000000 0.894951 0.656639 O\n0.000000 0.070058 0.330725 O\n0.000000 0.683436 0.956233 O\n0.000000 0.316408 0.041053 O\n0.500001 0.405309 0.672106 O\n0.500001 0.614369 0.353117 O\n",
"nsites": 11,
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"elements": [
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"Co",
"Pt",
"O"
],
"chemical_system": "Co-Li-O-Pt",
"density": 9.71247786907891,
"density_atomic": 0.08611558557375715,
"volume": 127.73529816595868,
"volume_molar": 6.993090414327027,
"formula_full": "Li1 Co1 Pt3 O6",
"formula_reduced": "LiCo(PtO2)3",
"formula_anonymous": "ABC3D6",
"energy": -67.77388359,
"energy_per_atom": -6.1612621445454545,
"energy_above_hull": null,
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"energy_uncorrected": -62.01388359,
"band_gap": 0.0,
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"total_magnetization": 3.0413157,
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"updated_at": "2021-11-28T01:37:53.213000Z",
"spacegroup": 6
},
{
"id": "mp-569954",
"created_at": "2022-09-04T14:47:10.263544Z",
"structure_string": "Sr2 Cd22\n1.0\n-6.090683 6.090683 3.920792\n6.090683 -6.090683 3.920792\n6.090683 6.090683 -3.920792\nSr Cd\n2 22\ndirect\n0.750000 0.250000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.995489 0.320358 0.915642 Cd\n0.125000 0.875000 0.750000 Cd\n0.679642 0.595284 0.675131 Cd\n0.404716 0.320358 0.324869 Cd\n0.679642 0.004511 0.084358 Cd\n0.845284 0.429642 0.175131 Cd\n0.404716 0.079848 0.084358 Cd\n0.000000 0.000000 0.000000 Cd\n0.845284 0.670152 0.415642 Cd\n0.250000 0.750000 0.500000 Cd\n0.329848 0.745489 0.175131 Cd\n0.125000 0.875000 0.250000 Cd\n0.254511 0.429642 0.584358 Cd\n0.570358 0.745489 0.415642 Cd\n0.995489 0.079848 0.675131 Cd\n0.920152 0.004511 0.324869 Cd\n0.329848 0.154716 0.584358 Cd\n0.254511 0.670152 0.824869 Cd\n0.570358 0.154716 0.824869 Cd\n0.920152 0.595284 0.915642 Cd\n0.625000 0.875000 0.750000 Cd\n0.125000 0.375000 0.250000 Cd\n",
"nsites": 24,
"nelements": 2,
"elements": [
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"Cd"
],
"chemical_system": "Cd-Sr",
"density": 7.558707478258614,
"density_atomic": 0.04125204226450381,
"volume": 581.7893777504273,
"volume_molar": 14.59840635619119,
"formula_full": "Sr2 Cd22",
"formula_reduced": "SrCd11",
"formula_anonymous": "AB11",
"energy": -26.69413062,
"energy_per_atom": -1.1122554425,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -26.69413062,
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"total_magnetization": 0.0012563,
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"updated_at": "2021-11-28T01:37:53.682000Z",
"spacegroup": 141
}
]
}