HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-volume&page=115",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-volume&page=113",
"results": [
{
"id": "mp-776479",
"created_at": "2022-09-04T14:43:10.435937Z",
"structure_string": "Ba8 Y8 I40\n1.0\n11.742243 0.000000 0.000000\n0.000000 13.921380 0.000000\n0.000000 12.715172 15.834212\nBa Y I\n8 8 40\ndirect\n0.717394 0.331757 0.860572 Ba\n0.733975 0.798604 0.461320 Ba\n0.217394 0.668243 0.639428 Ba\n0.233975 0.201396 0.038680 Ba\n0.766025 0.798604 0.961320 Ba\n0.782606 0.331757 0.360572 Ba\n0.266025 0.201396 0.538680 Ba\n0.282606 0.668243 0.139428 Ba\n0.191762 0.212399 0.807159 Y\n0.221789 0.790991 0.335981 Y\n0.721789 0.209009 0.164019 Y\n0.691762 0.787601 0.692841 Y\n0.308238 0.212399 0.307159 Y\n0.278211 0.790991 0.835981 Y\n0.778211 0.209009 0.664019 Y\n0.808238 0.787601 0.192841 Y\n0.230626 0.419659 0.626062 I\n0.818500 0.009403 0.007557 I\n0.780179 0.444582 0.639422 I\n0.399325 0.282679 0.857033 I\n0.367972 0.902198 0.182194 I\n0.025089 0.889014 0.207582 I\n0.049711 0.371294 0.830292 I\n0.410362 0.736101 0.453572 I\n0.042723 0.728873 0.465688 I\n0.686179 0.933125 0.238497 I\n0.549711 0.628706 0.669708 I\n0.186179 0.066875 0.261503 I\n0.542723 0.271127 0.034312 I\n0.910362 0.263899 0.046428 I\n0.899325 0.717321 0.642967 I\n0.280179 0.555418 0.860578 I\n0.525089 0.110986 0.292418 I\n0.867972 0.097802 0.317806 I\n0.730626 0.580341 0.873938 I\n0.318500 0.990597 0.492443 I\n0.681500 0.009403 0.507557 I\n0.269374 0.419659 0.126062 I\n0.132028 0.902198 0.682194 I\n0.474911 0.889014 0.707582 I\n0.719821 0.444582 0.139422 I\n0.100675 0.282679 0.357033 I\n0.089638 0.736101 0.953572 I\n0.457277 0.728873 0.965688 I\n0.813821 0.933125 0.738497 I\n0.450289 0.371294 0.330292 I\n0.313821 0.066875 0.761503 I\n0.957277 0.271127 0.534312 I\n0.589638 0.263899 0.546428 I\n0.950289 0.628706 0.169708 I\n0.974911 0.110986 0.792418 I\n0.632028 0.097802 0.817806 I\n0.600675 0.717321 0.142967 I\n0.219821 0.555418 0.360578 I\n0.181500 0.990597 0.992443 I\n0.769374 0.580341 0.373938 I\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Ba",
"Y",
"I"
],
"chemical_system": "Ba-I-Y",
"density": 4.417625867930243,
"density_atomic": 0.021635065774358034,
"volume": 2588.390559291547,
"volume_molar": 27.835093374837186,
"formula_full": "Ba8 Y8 I40",
"formula_reduced": "BaYI5",
"formula_anonymous": "ABC5",
"energy": -227.99866585,
"energy_per_atom": -4.071404747321429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -212.83866585,
"band_gap": 2.5475,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005669,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.833000Z",
"spacegroup": 14
},
{
"id": "mp-560798",
"created_at": "2022-09-04T14:43:12.717379Z",
"structure_string": "Ba12 Dy8 P16 S64\n1.0\n10.422520 0.000000 0.000000\n0.000000 12.763902 0.000000\n0.000000 0.000000 19.446524\nBa Dy P S\n12 8 16 64\ndirect\n0.210458 0.608242 0.227233 Ba\n0.116915 0.250000 0.000000 Ba\n0.616915 0.250000 0.500000 Ba\n0.210458 0.891758 0.772767 Ba\n0.289542 0.108242 0.272767 Ba\n0.289542 0.391758 0.727233 Ba\n0.710458 0.608242 0.272767 Ba\n0.710458 0.891758 0.727233 Ba\n0.383085 0.750000 0.500000 Ba\n0.883085 0.750000 0.000000 Ba\n0.789542 0.108242 0.227233 Ba\n0.789542 0.391758 0.772767 Ba\n0.628581 0.387392 0.073462 Dy\n0.871419 0.887392 0.426538 Dy\n0.128581 0.387392 0.426538 Dy\n0.371419 0.612608 0.926538 Dy\n0.628581 0.112608 0.926538 Dy\n0.128581 0.112608 0.573462 Dy\n0.371419 0.887392 0.073462 Dy\n0.871419 0.612608 0.573462 Dy\n0.995816 0.139832 0.397888 P\n0.436997 0.048498 0.631000 P\n0.063003 0.951502 0.131000 P\n0.495816 0.139832 0.102112 P\n0.936997 0.451502 0.131000 P\n0.004184 0.860168 0.602112 P\n0.495816 0.360168 0.897888 P\n0.063003 0.548498 0.869000 P\n0.504184 0.639832 0.102112 P\n0.563003 0.951502 0.369000 P\n0.436997 0.451502 0.369000 P\n0.995816 0.360168 0.602112 P\n0.004184 0.639832 0.397888 P\n0.936997 0.048498 0.869000 P\n0.504184 0.860168 0.897888 P\n0.563003 0.548498 0.631000 P\n0.995533 0.514439 0.333126 S\n0.679515 0.169453 0.068013 S\n0.388499 0.098704 0.016771 S\n0.114490 0.105699 0.850295 S\n0.385510 0.894301 0.350295 S\n0.111501 0.598704 0.483229 S\n0.614490 0.105699 0.649705 S\n0.569327 0.387996 0.647048 S\n0.611501 0.598704 0.016771 S\n0.820485 0.669453 0.431987 S\n0.291240 0.386660 0.308839 S\n0.004467 0.485561 0.666874 S\n0.930673 0.612004 0.147048 S\n0.120143 0.914490 0.032599 S\n0.708760 0.613340 0.691161 S\n0.791240 0.386660 0.191161 S\n0.879857 0.085510 0.967401 S\n0.564210 0.769862 0.151035 S\n0.791240 0.113340 0.808839 S\n0.935790 0.230138 0.651035 S\n0.388499 0.401296 0.983229 S\n0.291240 0.113340 0.691161 S\n0.885510 0.605699 0.850295 S\n0.888499 0.401296 0.516771 S\n0.995533 0.985561 0.666874 S\n0.495533 0.514439 0.166874 S\n0.885510 0.894301 0.149705 S\n0.179515 0.169453 0.431987 S\n0.435790 0.269862 0.151035 S\n0.379857 0.085510 0.532599 S\n0.004467 0.014439 0.333126 S\n0.435790 0.230138 0.848965 S\n0.614490 0.394301 0.350295 S\n0.879857 0.414490 0.032599 S\n0.208760 0.886660 0.191161 S\n0.620143 0.914490 0.467401 S\n0.620143 0.585510 0.532599 S\n0.504467 0.014439 0.166874 S\n0.114490 0.394301 0.149705 S\n0.888499 0.098704 0.483229 S\n0.379857 0.414490 0.467401 S\n0.069327 0.387996 0.852952 S\n0.069327 0.112004 0.147048 S\n0.564210 0.730138 0.848965 S\n0.930673 0.887996 0.852952 S\n0.495533 0.985561 0.833126 S\n0.504467 0.485561 0.833126 S\n0.430673 0.887996 0.647048 S\n0.611501 0.901296 0.983229 S\n0.320485 0.669453 0.068013 S\n0.064210 0.769862 0.348965 S\n0.385510 0.605699 0.649705 S\n0.430673 0.612004 0.352952 S\n0.820485 0.830547 0.568013 S\n0.320485 0.830547 0.931987 S\n0.179515 0.330547 0.568013 S\n0.120143 0.585510 0.967401 S\n0.064210 0.730138 0.651035 S\n0.935790 0.269862 0.348965 S\n0.679515 0.330547 0.931987 S\n0.208760 0.613340 0.808839 S\n0.708760 0.886660 0.308839 S\n0.569327 0.112004 0.352952 S\n0.111501 0.901296 0.516771 S\n",
"nsites": 100,
"nelements": 4,
"elements": [
"Ba",
"Dy",
"P",
"S"
],
"chemical_system": "Ba-Dy-P-S",
"density": 3.527533143638132,
"density_atomic": 0.03865465645593682,
"volume": 2587.0104450156455,
"volume_molar": 15.579341047474456,
"formula_full": "Ba12 Dy8 P16 S64",
"formula_reduced": "Ba3Dy2(PS4)4",
"formula_anonymous": "A2B3C4D16",
"energy": -560.58713928,
"energy_per_atom": -5.6058713928,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -528.39513928,
"band_gap": 2.3736000000000006,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0043887,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:14.908000Z",
"spacegroup": 60
},
{
"id": "mp-1202414",
"created_at": "2022-09-04T14:48:14.834226Z",
"structure_string": "Nd40 Se56 O4\n1.0\n-7.883960 7.883960 10.402634\n7.883960 -7.883960 10.402634\n7.883960 7.883960 -10.402634\nNd Se O\n40 56 4\ndirect\n0.956985 0.604250 0.906142 Nd\n0.456985 0.550843 0.352735 Nd\n0.854250 0.706985 0.406142 Nd\n0.354250 0.948107 0.147265 Nd\n0.793015 0.645750 0.593858 Nd\n0.293015 0.699157 0.147265 Nd\n0.895750 0.543015 0.093858 Nd\n0.395750 0.301893 0.352735 Nd\n0.198107 0.104250 0.647265 Nd\n0.698107 0.050843 0.093858 Nd\n0.800843 0.206985 0.852735 Nd\n0.300843 0.448107 0.593858 Nd\n0.551893 0.145750 0.852735 Nd\n0.051893 0.199157 0.406142 Nd\n0.949157 0.043015 0.647265 Nd\n0.449157 0.801893 0.906142 Nd\n0.186836 0.820021 0.375862 Nd\n0.686836 0.310973 0.366815 Nd\n0.070021 0.936836 0.875862 Nd\n0.570021 0.694158 0.133185 Nd\n0.563164 0.429979 0.124138 Nd\n0.063164 0.939027 0.133185 Nd\n0.679979 0.313164 0.624138 Nd\n0.179979 0.555842 0.366815 Nd\n0.944158 0.320021 0.633185 Nd\n0.444158 0.810973 0.624138 Nd\n0.560973 0.436836 0.866815 Nd\n0.060973 0.194158 0.124138 Nd\n0.805842 0.929979 0.866815 Nd\n0.305842 0.439027 0.875862 Nd\n0.189027 0.813164 0.633185 Nd\n0.689027 0.055842 0.375862 Nd\n0.884005 0.884005 0.268010 Nd\n0.384005 0.115995 0.000000 Nd\n0.134005 0.634005 0.768010 Nd\n0.634005 0.865995 0.500000 Nd\n0.865995 0.365995 0.231990 Nd\n0.365995 0.134005 0.500000 Nd\n0.615995 0.615995 0.731990 Nd\n0.115995 0.384005 0.000000 Nd\n0.895335 0.003988 0.154155 Se\n0.395335 0.241179 0.891346 Se\n0.253988 0.645335 0.654155 Se\n0.753988 0.099833 0.608654 Se\n0.854665 0.246012 0.345845 Se\n0.354665 0.008821 0.608654 Se\n0.496012 0.604665 0.845845 Se\n0.996012 0.150167 0.891346 Se\n0.349833 0.503988 0.108654 Se\n0.849833 0.741179 0.845845 Se\n0.491179 0.145335 0.391346 Se\n0.991179 0.599833 0.345845 Se\n0.400167 0.746012 0.391346 Se\n0.900167 0.508821 0.654155 Se\n0.258821 0.104665 0.108654 Se\n0.758821 0.650167 0.154155 Se\n0.124932 0.603131 0.164146 Se\n0.624932 0.460787 0.521801 Se\n0.853131 0.874932 0.664146 Se\n0.353131 0.688985 0.978199 Se\n0.625068 0.646869 0.335854 Se\n0.125068 0.789213 0.978199 Se\n0.896869 0.375068 0.835854 Se\n0.396869 0.561015 0.521801 Se\n0.938985 0.103131 0.478199 Se\n0.438985 0.960787 0.835854 Se\n0.710787 0.374932 0.021801 Se\n0.210787 0.188985 0.335854 Se\n0.811015 0.146869 0.021801 Se\n0.311015 0.289213 0.664146 Se\n0.039213 0.875068 0.478199 Se\n0.539213 0.061015 0.164146 Se\n0.741817 0.523823 0.858444 Se\n0.241817 0.383373 0.217994 Se\n0.773823 0.491817 0.358444 Se\n0.273823 0.915379 0.282006 Se\n0.008183 0.726177 0.641556 Se\n0.508183 0.866627 0.282006 Se\n0.976177 0.758183 0.141556 Se\n0.476177 0.334621 0.217994 Se\n0.165379 0.023823 0.782006 Se\n0.665379 0.883373 0.141556 Se\n0.633373 0.991817 0.717994 Se\n0.133373 0.415379 0.641556 Se\n0.584621 0.226177 0.717994 Se\n0.084621 0.366627 0.358444 Se\n0.116627 0.258183 0.782006 Se\n0.616627 0.834621 0.858444 Se\n0.979275 0.375000 0.104275 Se\n0.479275 0.375000 0.604275 Se\n0.625000 0.729275 0.604275 Se\n0.125000 0.520725 0.895725 Se\n0.770725 0.875000 0.395725 Se\n0.270725 0.875000 0.895725 Se\n0.625000 0.229275 0.104275 Se\n0.125000 0.020725 0.395725 Se\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n",
"nsites": 100,
"nelements": 3,
"elements": [
"Nd",
"Se",
"O"
],
"chemical_system": "Nd-O-Se",
"density": 6.584323485160012,
"density_atomic": 0.03866409645036517,
"volume": 2586.3788160257272,
"volume_molar": 15.575537288789073,
"formula_full": "Nd40 Se56 O4",
"formula_reduced": "Nd10Se14O",
"formula_anonymous": "AB10C14",
"energy": -634.2571127799999,
"energy_per_atom": -6.342571127799999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -605.07711278,
"band_gap": 1.4465999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019018,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:48.883000Z",
"spacegroup": 142
},
{
"id": "mp-685008",
"created_at": "2022-09-04T14:39:18.853416Z",
"structure_string": "Ba40 As26\n1.0\n8.251368 -0.010589 -2.910815\n-4.134854 7.140600 -2.910815\n0.057023 0.098766 43.823507\nBa As\n40 26\ndirect\n0.000904 0.879445 0.898938 Ba\n0.006216 0.384757 0.901062 Ba\n0.482691 0.009871 0.969980 Ba\n0.988464 0.869005 0.696961 Ba\n0.132790 0.159970 0.830020 Ba\n0.988844 0.333090 0.694161 Ba\n0.373601 0.483999 0.799503 Ba\n0.988662 0.843757 0.498572 Ba\n0.632384 0.621221 0.921717 Ba\n0.523797 0.012634 0.878283 Ba\n0.133355 0.121115 0.624075 Ba\n0.986483 0.376085 0.500497 Ba\n0.362283 0.518037 0.605839 Ba\n0.515353 0.998250 0.770322 Ba\n0.983999 0.873601 0.299503 Ba\n0.610088 0.618853 0.723580 Ba\n0.850896 0.495801 0.801428 Ba\n0.500738 0.012977 0.675925 Ba\n0.995801 0.350896 0.301428 Ba\n0.121221 0.132384 0.421717 Ba\n0.379445 0.500904 0.398938 Ba\n0.500951 0.992186 0.576420 Ba\n0.646639 0.663741 0.529678 Ba\n0.884201 0.503660 0.603039 Ba\n0.509871 0.982691 0.469980 Ba\n0.118853 0.110088 0.223580 Ba\n0.003660 0.384201 0.103039 Ba\n0.369005 0.488464 0.196961 Ba\n0.512634 0.023797 0.378283 Ba\n0.659970 0.632790 0.330020 Ba\n0.884757 0.506216 0.401062 Ba\n0.498250 0.015353 0.270322 Ba\n0.163741 0.146639 0.029678 Ba\n0.343757 0.488662 0.998572 Ba\n0.512977 0.000738 0.175925 Ba\n0.621115 0.633355 0.124075 Ba\n0.833090 0.488844 0.194161 Ba\n0.492186 0.000951 0.076420 Ba\n0.018037 0.862283 0.105839 Ba\n0.876085 0.486483 0.000497 Ba\n0.131047 0.751985 0.976864 As\n0.246906 0.627966 0.872843 As\n0.382689 0.263749 0.927157 As\n0.249660 0.631752 0.677494 As\n0.125382 0.748467 0.575572 As\n0.611607 0.349460 0.846620 As\n0.370606 0.247521 0.724428 As\n0.746729 0.867667 0.823136 As\n0.878507 0.116359 0.953380 As\n0.251985 0.631047 0.476864 As\n0.127966 0.746906 0.372843 As\n0.744282 0.862190 0.622506 As\n0.630885 0.380885 0.650000 As\n0.882667 0.135585 0.751060 As\n0.131752 0.749660 0.177494 As\n0.763749 0.882689 0.427157 As\n0.367667 0.246729 0.323136 As\n0.616359 0.378507 0.453380 As\n0.880284 0.127366 0.548940 As\n0.248467 0.625382 0.075572 As\n0.747521 0.870606 0.224428 As\n0.362190 0.244282 0.122506 As\n0.635585 0.382667 0.251060 As\n0.849460 0.111607 0.346620 As\n0.627366 0.380284 0.048940 As\n0.880885 0.130885 0.150000 As\n",
"nsites": 66,
"nelements": 2,
"elements": [
"Ba",
"As"
],
"chemical_system": "As-Ba",
"density": 4.780127177254333,
"density_atomic": 0.025532924256960972,
"volume": 2584.8978102070155,
"volume_molar": 23.5857855504279,
"formula_full": "Ba40 As26",
"formula_reduced": "Ba20As13",
"formula_anonymous": "A13B20",
"energy": -268.52831397,
"energy_per_atom": -4.068610817727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -268.52831397,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.9992749,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.142000Z",
"spacegroup": 43
},
{
"id": "mp-1199736",
"created_at": "2022-09-04T14:41:27.163439Z",
"structure_string": "Y22 Cd90\n1.0\n0.000000 10.892435 10.892435\n10.892435 0.000000 10.892435\n10.892435 10.892435 0.000000\nY Cd\n22 90\ndirect\n0.000000 0.000000 0.000000 Y\n0.013587 0.333165 0.639661 Y\n0.013587 0.013587 0.639661 Y\n0.333165 0.013587 0.639661 Y\n0.013587 0.639661 0.333165 Y\n0.333165 0.639661 0.013587 Y\n0.013587 0.639661 0.013587 Y\n0.639661 0.013587 0.013587 Y\n0.639661 0.333165 0.013587 Y\n0.639661 0.013587 0.333165 Y\n0.333165 0.013587 0.013587 Y\n0.013587 0.013587 0.333165 Y\n0.013587 0.333165 0.013587 Y\n0.250000 0.250000 0.250000 Y\n0.406655 0.406655 0.780036 Y\n0.406655 0.780036 0.406655 Y\n0.780036 0.406655 0.406655 Y\n0.406655 0.406655 0.406655 Y\n0.662004 0.662004 0.013988 Y\n0.662004 0.013988 0.662004 Y\n0.013988 0.662004 0.662004 Y\n0.662004 0.662004 0.662004 Y\n0.083466 0.083466 0.749602 Cd\n0.083466 0.749602 0.083466 Cd\n0.749602 0.083466 0.083466 Cd\n0.083466 0.083466 0.083466 Cd\n0.913392 0.913392 0.259825 Cd\n0.913392 0.259825 0.913392 Cd\n0.259825 0.913392 0.913392 Cd\n0.913392 0.913392 0.913392 Cd\n0.156263 0.156263 0.843737 Cd\n0.843737 0.156263 0.843737 Cd\n0.156263 0.843737 0.843737 Cd\n0.843737 0.843737 0.156263 Cd\n0.156263 0.843737 0.156263 Cd\n0.843737 0.156263 0.156263 Cd\n0.390921 0.200309 0.017849 Cd\n0.390921 0.390921 0.017849 Cd\n0.200309 0.390921 0.017849 Cd\n0.390921 0.017849 0.200309 Cd\n0.200309 0.017849 0.390921 Cd\n0.390921 0.017849 0.390921 Cd\n0.017849 0.390921 0.390921 Cd\n0.017849 0.200309 0.390921 Cd\n0.017849 0.390921 0.200309 Cd\n0.200309 0.390921 0.390921 Cd\n0.390921 0.390921 0.200309 Cd\n0.390921 0.200309 0.390921 Cd\n0.163206 0.163206 0.510382 Cd\n0.163206 0.510382 0.163206 Cd\n0.510382 0.163206 0.163206 Cd\n0.163206 0.163206 0.163206 Cd\n0.263313 0.610976 0.862398 Cd\n0.263313 0.263313 0.862398 Cd\n0.610976 0.263313 0.862398 Cd\n0.263313 0.862398 0.610976 Cd\n0.610976 0.862398 0.263313 Cd\n0.263313 0.862398 0.263313 Cd\n0.862398 0.263313 0.263313 Cd\n0.862398 0.610976 0.263313 Cd\n0.862398 0.263313 0.610976 Cd\n0.610976 0.263313 0.263313 Cd\n0.263313 0.263313 0.610976 Cd\n0.263313 0.610976 0.263313 Cd\n0.500000 0.500000 0.500000 Cd\n0.640713 0.449385 0.269189 Cd\n0.640713 0.640713 0.269189 Cd\n0.449385 0.640713 0.269189 Cd\n0.640713 0.269189 0.449385 Cd\n0.449385 0.269189 0.640713 Cd\n0.640713 0.269189 0.640713 Cd\n0.269189 0.640713 0.640713 Cd\n0.269189 0.449385 0.640713 Cd\n0.269189 0.640713 0.449385 Cd\n0.449385 0.640713 0.640713 Cd\n0.640713 0.640713 0.449385 Cd\n0.640713 0.449385 0.640713 Cd\n0.512590 0.833481 0.141338 Cd\n0.512590 0.512590 0.141338 Cd\n0.833481 0.512590 0.141338 Cd\n0.512590 0.141338 0.833481 Cd\n0.833481 0.141338 0.512590 Cd\n0.512590 0.141338 0.512590 Cd\n0.141338 0.512590 0.512590 Cd\n0.141338 0.833481 0.512590 Cd\n0.141338 0.512590 0.833481 Cd\n0.833481 0.512590 0.512590 Cd\n0.512590 0.512590 0.833481 Cd\n0.512590 0.833481 0.512590 Cd\n0.750000 0.750000 0.750000 Cd\n0.830211 0.830211 0.509368 Cd\n0.830211 0.509368 0.830211 Cd\n0.509368 0.830211 0.830211 Cd\n0.830211 0.830211 0.830211 Cd\n0.912124 0.912124 0.587876 Cd\n0.587876 0.912124 0.587876 Cd\n0.912124 0.587876 0.587876 Cd\n0.587876 0.587876 0.912124 Cd\n0.912124 0.587876 0.912124 Cd\n0.587876 0.912124 0.912124 Cd\n0.764082 0.067463 0.404374 Cd\n0.764082 0.764082 0.404374 Cd\n0.067463 0.764082 0.404374 Cd\n0.764082 0.404374 0.067463 Cd\n0.067463 0.404374 0.764082 Cd\n0.764082 0.404374 0.764082 Cd\n0.404374 0.764082 0.764082 Cd\n0.404374 0.067463 0.764082 Cd\n0.404374 0.764082 0.067463 Cd\n0.067463 0.764082 0.764082 Cd\n0.764082 0.764082 0.067463 Cd\n0.764082 0.067463 0.764082 Cd\n",
"nsites": 112,
"nelements": 2,
"elements": [
"Y",
"Cd"
],
"chemical_system": "Cd-Y",
"density": 7.756333012202736,
"density_atomic": 0.043332435180491145,
"volume": 2584.6689560254376,
"volume_molar": 13.897535956417354,
"formula_full": "Y22 Cd90",
"formula_reduced": "Y11Cd45",
"formula_anonymous": "A11B45",
"energy": -252.41765841,
"energy_per_atom": -2.2537290929464286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -252.41765841,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.5552634,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.987000Z",
"spacegroup": 216
},
{
"id": "mp-1199795",
"created_at": "2022-09-04T14:39:25.151844Z",
"structure_string": "B32 P8 H156 Rh4 C52\n1.0\n0.000000 -10.285745 0.000000\n-14.610895 0.000000 7.929210\n-0.042574 0.000000 -17.173058\nB P H Rh C\n32 8 156 4 52\ndirect\n0.713309 0.400569 0.581044 B\n0.786691 0.900569 0.081044 B\n0.286691 0.599431 0.418956 B\n0.213309 0.099431 0.918956 B\n0.711867 0.544556 0.655101 B\n0.788133 0.044556 0.155101 B\n0.288133 0.455444 0.344899 B\n0.211867 0.955444 0.844899 B\n0.538854 0.532645 0.664610 B\n0.961146 0.032645 0.164610 B\n0.461146 0.467355 0.335390 B\n0.038854 0.967355 0.835390 B\n0.540240 0.408838 0.601206 B\n0.959760 0.908838 0.101206 B\n0.459760 0.591162 0.398794 B\n0.040240 0.091162 0.898794 B\n0.646374 0.557901 0.754772 B\n0.853626 0.057901 0.254772 B\n0.353626 0.442099 0.245228 B\n0.146374 0.942099 0.745228 B\n0.529813 0.464281 0.719466 B\n0.970187 0.964281 0.219466 B\n0.470187 0.535719 0.280534 B\n0.029813 0.035719 0.780534 B\n0.647838 0.373777 0.660493 B\n0.852162 0.873777 0.160493 B\n0.352162 0.626223 0.339507 B\n0.147838 0.126223 0.839507 B\n0.671097 0.461463 0.770308 B\n0.828903 0.961463 0.270308 B\n0.328903 0.538537 0.229692 B\n0.171097 0.038537 0.729692 B\n0.973048 0.589951 0.800052 P\n0.526952 0.089951 0.300052 P\n0.026952 0.410049 0.199948 P\n0.473048 0.910049 0.699948 P\n0.976029 0.338959 0.660919 P\n0.523971 0.838959 0.160919 P\n0.023971 0.661041 0.339081 P\n0.476029 0.161041 0.839081 P\n0.607461 0.479747 0.513762 H\n0.892539 0.979747 0.013762 H\n0.392539 0.520253 0.486238 H\n0.107461 0.020253 0.986238 H\n0.770900 0.348743 0.515559 H\n0.729100 0.848743 0.015559 H\n0.229100 0.651257 0.484441 H\n0.270900 0.151257 0.984441 H\n0.768806 0.602494 0.646100 H\n0.731194 0.102494 0.146100 H\n0.231194 0.397506 0.353900 H\n0.268806 0.897506 0.853900 H\n0.453179 0.582752 0.667598 H\n0.046821 0.082752 0.167598 H\n0.546821 0.417248 0.332402 H\n0.953179 0.917248 0.832402 H\n0.455698 0.361025 0.554079 H\n0.044302 0.861025 0.054079 H\n0.544302 0.638975 0.445921 H\n0.955698 0.138975 0.945921 H\n0.642999 0.630665 0.820719 H\n0.857001 0.130665 0.320719 H\n0.357001 0.369335 0.179281 H\n0.142999 0.869335 0.679281 H\n0.432474 0.460754 0.756678 H\n0.067526 0.960754 0.256678 H\n0.567526 0.539246 0.243322 H\n0.932474 0.039246 0.743322 H\n0.645980 0.297191 0.650533 H\n0.854020 0.797191 0.150533 H\n0.354020 0.702809 0.349467 H\n0.145980 0.202809 0.849467 H\n0.685800 0.456745 0.837506 H\n0.814200 0.956745 0.337506 H\n0.314200 0.543255 0.162494 H\n0.185800 0.043255 0.662494 H\n0.862801 0.706286 0.780591 H\n0.637199 0.206286 0.280591 H\n0.137199 0.293714 0.219409 H\n0.362801 0.793714 0.719409 H\n0.009195 0.748008 0.840482 H\n0.490805 0.248008 0.340482 H\n0.990805 0.251992 0.159518 H\n0.509195 0.751992 0.659518 H\n0.139630 0.665240 0.699077 H\n0.360370 0.165240 0.199077 H\n0.860370 0.334760 0.300923 H\n0.639630 0.834760 0.800923 H\n0.024417 0.739232 0.690070 H\n0.475583 0.239232 0.190070 H\n0.975583 0.260768 0.309930 H\n0.524417 0.760768 0.809930 H\n0.993952 0.619656 0.638311 H\n0.506048 0.119656 0.138311 H\n0.006048 0.380344 0.361689 H\n0.493952 0.880344 0.861689 H\n0.162582 0.520167 0.825483 H\n0.337418 0.020167 0.325483 H\n0.837418 0.479833 0.174517 H\n0.662582 0.979833 0.674517 H\n0.190338 0.549890 0.741450 H\n0.309662 0.049890 0.241450 H\n0.809662 0.450110 0.258550 H\n0.690338 0.950110 0.758550 H\n0.221987 0.715881 0.856287 H\n0.278013 0.215881 0.356287 H\n0.778013 0.284119 0.143713 H\n0.721987 0.784119 0.643713 H\n0.330347 0.641747 0.871319 H\n0.169653 0.141747 0.371319 H\n0.669653 0.358253 0.128681 H\n0.830347 0.858253 0.628681 H\n0.193170 0.686962 0.941735 H\n0.306830 0.186962 0.441735 H\n0.806830 0.313038 0.058265 H\n0.693170 0.813038 0.558265 H\n0.969545 0.704086 0.953717 H\n0.530455 0.204086 0.453717 H\n0.030455 0.295914 0.046283 H\n0.469545 0.795914 0.546283 H\n0.814741 0.655393 0.915929 H\n0.685259 0.155393 0.415929 H\n0.185259 0.344607 0.084071 H\n0.314741 0.844607 0.584071 H\n0.888373 0.510731 0.919776 H\n0.611627 0.010731 0.419776 H\n0.111627 0.489269 0.080224 H\n0.388373 0.989269 0.580224 H\n0.898947 0.608997 0.025295 H\n0.601053 0.108997 0.525295 H\n0.101053 0.391003 0.974705 H\n0.398947 0.891003 0.474705 H\n0.041665 0.562825 0.962232 H\n0.458335 0.062825 0.462232 H\n0.958335 0.437175 0.037768 H\n0.541665 0.937175 0.537768 H\n0.195666 0.396098 0.677477 H\n0.304334 0.896098 0.177477 H\n0.804334 0.603902 0.322523 H\n0.695666 0.103902 0.822523 H\n0.183588 0.283561 0.590265 H\n0.316412 0.783561 0.090265 H\n0.816412 0.716439 0.409735 H\n0.683588 0.216439 0.909735 H\n0.069329 0.343178 0.495373 H\n0.430671 0.843178 0.995373 H\n0.930671 0.656822 0.504627 H\n0.569329 0.156822 0.004627 H\n0.225195 0.393290 0.530334 H\n0.274805 0.893290 0.030334 H\n0.774805 0.606710 0.469666 H\n0.725195 0.106710 0.969666 H\n0.082967 0.455962 0.583629 H\n0.417033 0.955962 0.083629 H\n0.917033 0.544038 0.416371 H\n0.582967 0.044038 0.916371 H\n0.816927 0.221146 0.583253 H\n0.683073 0.721146 0.083253 H\n0.183073 0.778854 0.416747 H\n0.316927 0.278854 0.916747 H\n0.918786 0.238281 0.510763 H\n0.581214 0.738281 0.010763 H\n0.081214 0.761719 0.489237 H\n0.418786 0.261719 0.989237 H\n0.101557 0.150169 0.542376 H\n0.398443 0.650169 0.042376 H\n0.898443 0.849831 0.457624 H\n0.601557 0.349831 0.957624 H\n0.961300 0.084781 0.492147 H\n0.538700 0.584781 0.992147 H\n0.038700 0.915219 0.507853 H\n0.461300 0.415219 0.007853 H\n0.989208 0.126298 0.606854 H\n0.510792 0.626298 0.106854 H\n0.010792 0.873702 0.393146 H\n0.489208 0.373702 0.893146 H\n0.090328 0.256605 0.723767 H\n0.409672 0.756605 0.223767 H\n0.909672 0.743395 0.276233 H\n0.590328 0.243395 0.776233 H\n0.064922 0.372306 0.802467 H\n0.435078 0.872306 0.302467 H\n0.935078 0.627694 0.197533 H\n0.564922 0.127694 0.697533 H\n0.827088 0.338040 0.814282 H\n0.672912 0.838040 0.314282 H\n0.172912 0.661960 0.185718 H\n0.327088 0.161960 0.685718 H\n0.931919 0.267389 0.839085 H\n0.568081 0.767389 0.339085 H\n0.068081 0.732611 0.160915 H\n0.431919 0.232611 0.660915 H\n0.852752 0.222070 0.735405 H\n0.647248 0.722070 0.235405 H\n0.147248 0.777930 0.264595 H\n0.352752 0.277930 0.764595 H\n0.832427 0.465568 0.703791 Rh\n0.667573 0.965568 0.203791 Rh\n0.167573 0.534432 0.296209 Rh\n0.332427 0.034432 0.796209 Rh\n0.621964 0.475486 0.574514 C\n0.878036 0.975486 0.074514 C\n0.378036 0.524514 0.425486 C\n0.121964 0.024514 0.925486 C\n0.966338 0.690471 0.781690 C\n0.533662 0.190471 0.281690 C\n0.033662 0.309529 0.218310 C\n0.466338 0.809529 0.718310 C\n0.034906 0.677480 0.697502 C\n0.465094 0.177480 0.197502 C\n0.965094 0.322520 0.302498 C\n0.534906 0.822520 0.802498 C\n0.150423 0.575775 0.808507 C\n0.349577 0.075775 0.308507 C\n0.849577 0.424225 0.191493 C\n0.650423 0.924225 0.691493 C\n0.227167 0.660119 0.873266 C\n0.272833 0.160119 0.373266 C\n0.772833 0.339881 0.126734 C\n0.727167 0.839881 0.626734 C\n0.918152 0.638794 0.915886 C\n0.581848 0.138794 0.415886 C\n0.081848 0.361206 0.084114 C\n0.418152 0.861206 0.584114 C\n0.938216 0.576508 0.957637 C\n0.561784 0.076508 0.457637 C\n0.061784 0.423492 0.042363 C\n0.438216 0.923492 0.542363 C\n0.136326 0.351023 0.619944 C\n0.363674 0.851023 0.119944 C\n0.863674 0.648977 0.380056 C\n0.636326 0.148977 0.880056 C\n0.127789 0.387751 0.553592 C\n0.372211 0.887751 0.053592 C\n0.872211 0.612249 0.446408 C\n0.627789 0.112249 0.946408 C\n0.919398 0.228796 0.569979 C\n0.580602 0.728796 0.069979 C\n0.080602 0.771204 0.430021 C\n0.419398 0.271204 0.930021 C\n0.997604 0.143538 0.552768 C\n0.502396 0.643538 0.052768 C\n0.002396 0.856462 0.447232 C\n0.497604 0.356462 0.947232 C\n0.017058 0.311393 0.750089 C\n0.482942 0.811393 0.250089 C\n0.982942 0.688607 0.249911 C\n0.517058 0.188607 0.749911 C\n0.900252 0.283469 0.786918 C\n0.599748 0.783469 0.286918 C\n0.099748 0.716531 0.213082 C\n0.400252 0.216531 0.713082 C\n",
"nsites": 252,
"nelements": 5,
"elements": [
"B",
"P",
"H",
"Rh",
"C"
],
"chemical_system": "B-C-H-P-Rh",
"density": 1.1483339593405426,
"density_atomic": 0.0975116322124056,
"volume": 2584.3070645261964,
"volume_molar": 6.1758178212853805,
"formula_full": "B32 P8 H156 Rh4 C52",
"formula_reduced": "B8P2H39RhC13",
"formula_anonymous": "AB2C8D13E39",
"energy": -1336.83883137,
"energy_per_atom": -5.3049159975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1336.83883137,
"band_gap": 2.2831,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 8.98e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.317000Z",
"spacegroup": 14
},
{
"id": "mp-1195399",
"created_at": "2022-09-04T14:44:07.505515Z",
"structure_string": "Hg4 Sb8 Xe20 F88\n1.0\n17.178923 0.000000 0.000000\n0.000000 9.085210 0.000000\n0.000000 3.527549 16.551328\nHg Sb Xe F\n4 8 20 88\ndirect\n0.121544 0.262453 0.253291 Hg\n0.621544 0.737547 0.246709 Hg\n0.878456 0.737547 0.746709 Hg\n0.378456 0.262453 0.753291 Hg\n0.236159 0.489624 0.025833 Sb\n0.736159 0.510376 0.474167 Sb\n0.763841 0.510376 0.974167 Sb\n0.263841 0.489624 0.525833 Sb\n0.894231 0.021860 0.296692 Sb\n0.394231 0.978140 0.203308 Sb\n0.105769 0.978140 0.703308 Sb\n0.605769 0.021860 0.796692 Sb\n0.352523 0.418132 0.267059 Xe\n0.852523 0.581868 0.232941 Xe\n0.647477 0.581868 0.732941 Xe\n0.147477 0.418132 0.767059 Xe\n0.022272 0.233975 0.039437 Xe\n0.522272 0.766025 0.460563 Xe\n0.977728 0.766025 0.960563 Xe\n0.477728 0.233975 0.539437 Xe\n0.252113 0.994709 0.435803 Xe\n0.752113 0.005291 0.064197 Xe\n0.747887 0.005291 0.564197 Xe\n0.247887 0.994709 0.935803 Xe\n0.999813 0.284851 0.464859 Xe\n0.499813 0.715149 0.035141 Xe\n0.000187 0.715149 0.535141 Xe\n0.500187 0.284851 0.964859 Xe\n0.129208 0.797453 0.215904 Xe\n0.629208 0.202547 0.284096 Xe\n0.870792 0.202547 0.784096 Xe\n0.370792 0.797453 0.715904 Xe\n0.242384 0.321057 0.305414 F\n0.742384 0.678943 0.194586 F\n0.757616 0.678943 0.694586 F\n0.257616 0.321057 0.805414 F\n0.116464 0.033417 0.192039 F\n0.616464 0.966583 0.307961 F\n0.883536 0.966583 0.807961 F\n0.383536 0.033417 0.692039 F\n0.089412 0.333972 0.375969 F\n0.589412 0.666028 0.124031 F\n0.910588 0.666028 0.624031 F\n0.410588 0.333972 0.875969 F\n0.012806 0.164905 0.932681 F\n0.512806 0.835095 0.567319 F\n0.987194 0.835095 0.067319 F\n0.487194 0.164905 0.432681 F\n0.343845 0.947921 0.514034 F\n0.843845 0.052079 0.985966 F\n0.656155 0.052079 0.485966 F\n0.156155 0.947921 0.014034 F\n0.992843 0.124115 0.305305 F\n0.492843 0.875885 0.194695 F\n0.007157 0.875885 0.694695 F\n0.507157 0.124115 0.805305 F\n0.260306 0.609523 0.922097 F\n0.760306 0.390477 0.577903 F\n0.739694 0.390477 0.077903 F\n0.239694 0.609523 0.422097 F\n0.460351 0.503262 0.233469 F\n0.960351 0.496738 0.266531 F\n0.539649 0.496738 0.766531 F\n0.039649 0.503262 0.733469 F\n0.205186 0.326270 0.976643 F\n0.705186 0.673730 0.523357 F\n0.794814 0.673730 0.023357 F\n0.294814 0.326270 0.476643 F\n0.915274 0.243335 0.550849 F\n0.415274 0.756665 0.949151 F\n0.084726 0.756665 0.449151 F\n0.584726 0.243335 0.050849 F\n0.033322 0.318107 0.148765 F\n0.533322 0.681893 0.351235 F\n0.966678 0.681893 0.851235 F\n0.466678 0.318107 0.648765 F\n0.797407 0.922765 0.287137 F\n0.297407 0.077235 0.212863 F\n0.202593 0.077235 0.712863 F\n0.702593 0.922765 0.787137 F\n0.879077 0.011161 0.410101 F\n0.379077 0.988839 0.089899 F\n0.120923 0.988839 0.589899 F\n0.620923 0.011161 0.910101 F\n0.158034 0.043555 0.352793 F\n0.658034 0.956445 0.147207 F\n0.841966 0.956445 0.647207 F\n0.341966 0.043555 0.852793 F\n0.140972 0.566562 0.235040 F\n0.640972 0.433438 0.264960 F\n0.859028 0.433438 0.764960 F\n0.359028 0.566562 0.735040 F\n0.207226 0.362975 0.130399 F\n0.707226 0.637025 0.369601 F\n0.792774 0.637025 0.869601 F\n0.292774 0.362975 0.630399 F\n0.947676 0.832435 0.320812 F\n0.447676 0.167565 0.179188 F\n0.052324 0.167565 0.679188 F\n0.552324 0.832435 0.820812 F\n0.913848 0.033175 0.183974 F\n0.413848 0.966825 0.316026 F\n0.086152 0.966825 0.816026 F\n0.586152 0.033175 0.683974 F\n0.339870 0.411275 0.041558 F\n0.839870 0.588725 0.458442 F\n0.660130 0.588725 0.958442 F\n0.160130 0.411275 0.541558 F\n0.131046 0.562656 0.015933 F\n0.631046 0.437344 0.484067 F\n0.868954 0.437344 0.984067 F\n0.368954 0.562656 0.515933 F\n0.842473 0.212406 0.272724 F\n0.342473 0.787594 0.227276 F\n0.157527 0.787594 0.727276 F\n0.657527 0.212406 0.772724 F\n0.264757 0.647754 0.079067 F\n0.764757 0.352246 0.420933 F\n0.735243 0.352246 0.920933 F\n0.235243 0.647754 0.579067 F\n",
"nsites": 120,
"nelements": 4,
"elements": [
"Hg",
"Sb",
"Xe",
"F"
],
"chemical_system": "F-Hg-Sb-Xe",
"density": 3.904554951642053,
"density_atomic": 0.046453399065265584,
"volume": 2583.234002562519,
"volume_molar": 12.963832316208075,
"formula_full": "Hg4 Sb8 Xe20 F88",
"formula_reduced": "HgSb2Xe5F22",
"formula_anonymous": "AB2C5D22",
"energy": -400.79914361,
"energy_per_atom": -3.3399928634166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -360.14314361,
"band_gap": 2.2327000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.741907,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.013000Z",
"spacegroup": 14
},
{
"id": "mp-1203908",
"created_at": "2022-09-04T14:45:31.233066Z",
"structure_string": "Ga24 P24 H48 C8 N8 O104\n1.0\n-10.406787 0.000000 0.000000\n-0.000000 0.000000 -14.385952\n0.000000 -17.252111 0.000000\nGa P H C N O\n24 24 48 8 8 104\ndirect\n0.383177 0.743092 0.805542 Ga\n0.883177 0.256908 0.694458 Ga\n0.616823 0.756908 0.305542 Ga\n0.116823 0.243092 0.194458 Ga\n0.616823 0.256908 0.194458 Ga\n0.116823 0.743092 0.305542 Ga\n0.383177 0.243092 0.694458 Ga\n0.883177 0.756908 0.805542 Ga\n0.379807 0.560100 0.105135 Ga\n0.879807 0.439900 0.394865 Ga\n0.620193 0.939900 0.605135 Ga\n0.120193 0.060100 0.894865 Ga\n0.620193 0.439900 0.894865 Ga\n0.120193 0.560100 0.605135 Ga\n0.379807 0.060100 0.394865 Ga\n0.879807 0.939900 0.105135 Ga\n0.156644 0.972440 0.692082 Ga\n0.656644 0.027560 0.807918 Ga\n0.843356 0.527560 0.192082 Ga\n0.343356 0.472440 0.307918 Ga\n0.843356 0.027560 0.307918 Ga\n0.343356 0.972440 0.192082 Ga\n0.156644 0.472440 0.807918 Ga\n0.656644 0.527560 0.692082 Ga\n0.134207 0.752671 0.699553 P\n0.634207 0.247329 0.800447 P\n0.865793 0.747329 0.199553 P\n0.365793 0.252671 0.300447 P\n0.865793 0.247329 0.300447 P\n0.365793 0.752671 0.199553 P\n0.134207 0.252671 0.800447 P\n0.634207 0.747329 0.699553 P\n0.368360 0.566627 0.915569 P\n0.868360 0.433373 0.584431 P\n0.631640 0.933373 0.415569 P\n0.131640 0.066627 0.084431 P\n0.631640 0.433373 0.084431 P\n0.131640 0.566627 0.415569 P\n0.368360 0.066627 0.584431 P\n0.868360 0.933373 0.915569 P\n0.367322 0.954800 0.844013 P\n0.867322 0.045200 0.655987 P\n0.632678 0.545200 0.344013 P\n0.132678 0.454800 0.155987 P\n0.632678 0.045200 0.155987 P\n0.132678 0.954800 0.344013 P\n0.367322 0.454800 0.655987 P\n0.867322 0.545200 0.844013 P\n0.476537 0.632041 0.460473 H\n0.976537 0.367959 0.039527 H\n0.523463 0.867959 0.960473 H\n0.023463 0.132041 0.539527 H\n0.523463 0.367959 0.539527 H\n0.023463 0.632041 0.960473 H\n0.476537 0.132041 0.039527 H\n0.976537 0.867959 0.460473 H\n0.493326 0.628203 0.557377 H\n0.993326 0.371797 0.942623 H\n0.506674 0.871797 0.057377 H\n0.006674 0.128203 0.442623 H\n0.506674 0.371797 0.442623 H\n0.006674 0.628203 0.057377 H\n0.493326 0.128203 0.942623 H\n0.993326 0.871797 0.557377 H\n0.351467 0.606036 0.517251 H\n0.851467 0.393964 0.982749 H\n0.648533 0.893964 0.017251 H\n0.148533 0.106036 0.482749 H\n0.648533 0.393964 0.482749 H\n0.148533 0.606036 0.017251 H\n0.351467 0.106036 0.982749 H\n0.851467 0.893964 0.517251 H\n0.484970 0.789154 0.513507 H\n0.984970 0.210846 0.986493 H\n0.515030 0.710846 0.013507 H\n0.015030 0.289154 0.486493 H\n0.515030 0.210846 0.486493 H\n0.015030 0.789154 0.013507 H\n0.484970 0.289154 0.986493 H\n0.984970 0.710846 0.513507 H\n0.335639 0.764475 0.467265 H\n0.835639 0.235525 0.032735 H\n0.664361 0.735525 0.967265 H\n0.164361 0.264475 0.532735 H\n0.664361 0.235525 0.532735 H\n0.164361 0.764475 0.967265 H\n0.335639 0.264475 0.032735 H\n0.835639 0.735525 0.467265 H\n0.345721 0.760769 0.570349 H\n0.845721 0.239231 0.929651 H\n0.654279 0.739231 0.070348 H\n0.154279 0.260769 0.429652 H\n0.654279 0.239231 0.429652 H\n0.154279 0.760769 0.070348 H\n0.345721 0.260769 0.929651 H\n0.845721 0.739231 0.570349 H\n0.397349 0.747637 0.516391 C\n0.897349 0.252363 0.983609 C\n0.602651 0.752363 0.016391 C\n0.102651 0.247637 0.483609 C\n0.602651 0.252363 0.483609 C\n0.102651 0.747637 0.016391 C\n0.397349 0.247637 0.983609 C\n0.897349 0.752363 0.516391 C\n0.432664 0.647262 0.512655 N\n0.932664 0.352738 0.987345 N\n0.567336 0.852738 0.012655 N\n0.067336 0.147262 0.487345 N\n0.567336 0.352738 0.487345 N\n0.067336 0.647262 0.012655 N\n0.432664 0.147262 0.987345 N\n0.932664 0.852738 0.512655 N\n0.351455 0.604216 0.998644 O\n0.851455 0.395784 0.501356 O\n0.648545 0.895784 0.498644 O\n0.148545 0.104216 0.001356 O\n0.648545 0.395784 0.001356 O\n0.148545 0.604216 0.498644 O\n0.351455 0.104216 0.501356 O\n0.851455 0.895784 0.998644 O\n0.402868 0.850879 0.863755 O\n0.902868 0.149121 0.636245 O\n0.597132 0.649121 0.363755 O\n0.097132 0.350879 0.136245 O\n0.597132 0.149121 0.136245 O\n0.097132 0.850879 0.363755 O\n0.402868 0.350879 0.636245 O\n0.902868 0.649121 0.863755 O\n0.317737 0.964576 0.759808 O\n0.817737 0.035424 0.740192 O\n0.682263 0.535424 0.259808 O\n0.182263 0.464576 0.240192 O\n0.682263 0.035424 0.240192 O\n0.182263 0.964576 0.259808 O\n0.317737 0.464576 0.740192 O\n0.817737 0.535424 0.759808 O\n0.232251 0.544910 0.884951 O\n0.732251 0.455090 0.615049 O\n0.767749 0.955090 0.384951 O\n0.267749 0.044910 0.115049 O\n0.767749 0.455090 0.115049 O\n0.267749 0.544910 0.384951 O\n0.232251 0.044910 0.615049 O\n0.732251 0.955090 0.884951 O\n0.266747 0.984438 0.905461 O\n0.766747 0.015562 0.594539 O\n0.733253 0.515562 0.405461 O\n0.233253 0.484438 0.094539 O\n0.733253 0.015562 0.094539 O\n0.233253 0.984438 0.405461 O\n0.266747 0.484438 0.594539 O\n0.766747 0.515562 0.905461 O\n0.167126 0.847648 0.663244 O\n0.667126 0.152352 0.836756 O\n0.832874 0.652352 0.163244 O\n0.332874 0.347648 0.336756 O\n0.832874 0.152352 0.336756 O\n0.332874 0.847648 0.163244 O\n0.167126 0.347648 0.836756 O\n0.667126 0.652352 0.663244 O\n0.164396 0.682198 0.635115 O\n0.664396 0.317802 0.864885 O\n0.835604 0.817802 0.135115 O\n0.335604 0.182198 0.364885 O\n0.835604 0.317802 0.364885 O\n0.335604 0.682198 0.135115 O\n0.164396 0.182198 0.864885 O\n0.664396 0.817802 0.635115 O\n0.433538 0.644487 0.866095 O\n0.933538 0.355513 0.633905 O\n0.566462 0.855513 0.366095 O\n0.066462 0.144487 0.133905 O\n0.566462 0.355513 0.133905 O\n0.066462 0.644487 0.366095 O\n0.433538 0.144487 0.633905 O\n0.933538 0.855513 0.866095 O\n0.487718 0.014698 0.857884 O\n0.987718 0.985302 0.642116 O\n0.512282 0.485302 0.357884 O\n0.012282 0.514698 0.142116 O\n0.512282 0.985302 0.142116 O\n0.012282 0.014698 0.357884 O\n0.487718 0.514698 0.642116 O\n0.987718 0.485302 0.857884 O\n0.101055 0.023321 0.784915 O\n0.601055 0.976679 0.715085 O\n0.898945 0.476679 0.284915 O\n0.398945 0.523321 0.215085 O\n0.898945 0.976679 0.215085 O\n0.398945 0.023321 0.284915 O\n0.101055 0.523321 0.715085 O\n0.601055 0.476679 0.784915 O\n0.451746 0.478027 0.914697 O\n0.951746 0.521973 0.585303 O\n0.548254 0.021973 0.414697 O\n0.048254 0.978027 0.085303 O\n0.548254 0.521973 0.085303 O\n0.048254 0.478027 0.414697 O\n0.451746 0.978027 0.585303 O\n0.951746 0.021973 0.914697 O\n0.213527 0.733963 0.774468 O\n0.713527 0.266037 0.725532 O\n0.786473 0.766037 0.274468 O\n0.286473 0.233963 0.225532 O\n0.786473 0.266037 0.225532 O\n0.286473 0.733963 0.274468 O\n0.213527 0.233963 0.725532 O\n0.713527 0.766037 0.774468 O\n0.989336 0.748501 0.720334 O\n0.489336 0.251499 0.779666 O\n0.010664 0.751499 0.220334 O\n0.510664 0.248501 0.279666 O\n0.010664 0.251499 0.279666 O\n0.510664 0.748501 0.220334 O\n0.989336 0.248501 0.779666 O\n0.489336 0.751499 0.720334 O\n",
"nsites": 216,
"nelements": 6,
"elements": [
"Ga",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Ga-H-N-O-P",
"density": 2.7884255170323224,
"density_atomic": 0.08362887118293001,
"volume": 2582.840075977123,
"volume_molar": 7.201030786158949,
"formula_full": "Ga24 P24 H48 C8 N8 O104",
"formula_reduced": "Ga3P3H6CNO13",
"formula_anonymous": "ABC3D3E6F13",
"energy": -1417.42386616,
"energy_per_atom": -6.562147528518518,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1343.08786616,
"band_gap": 0.5267,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0000002,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.925000Z",
"spacegroup": 61
},
{
"id": "mp-1370",
"created_at": "2022-09-04T14:47:27.202647Z",
"structure_string": "Cs32 Si32\n1.0\n13.718786 0.000000 0.000000\n0.000000 13.718786 0.000000\n0.000000 0.000000 13.718786\nCs Si\n32 32\ndirect\n0.067672 0.338483 0.139876 Cs\n0.838483 0.432328 0.360124 Cs\n0.567672 0.639876 0.838483 Cs\n0.432328 0.639876 0.161517 Cs\n0.639876 0.838483 0.567672 Cs\n0.360124 0.161517 0.567672 Cs\n0.661517 0.860124 0.067672 Cs\n0.661517 0.139876 0.932328 Cs\n0.338483 0.860124 0.932328 Cs\n0.139876 0.932328 0.661517 Cs\n0.932328 0.338483 0.860124 Cs\n0.932328 0.661517 0.139876 Cs\n0.860124 0.067672 0.661517 Cs\n0.067672 0.661517 0.860124 Cs\n0.860124 0.932328 0.338483 Cs\n0.139876 0.067672 0.338483 Cs\n0.838483 0.567672 0.639876 Cs\n0.360124 0.838483 0.432328 Cs\n0.639876 0.161517 0.432328 Cs\n0.567672 0.360124 0.161517 Cs\n0.432328 0.360124 0.838483 Cs\n0.161517 0.432328 0.639876 Cs\n0.161517 0.567672 0.360124 Cs\n0.338483 0.139876 0.067672 Cs\n0.834948 0.834948 0.834948 Cs\n0.665052 0.334948 0.665052 Cs\n0.334948 0.665052 0.665052 Cs\n0.665052 0.665052 0.334948 Cs\n0.834948 0.165052 0.165052 Cs\n0.165052 0.165052 0.834948 Cs\n0.165052 0.834948 0.165052 Cs\n0.334948 0.334948 0.334948 Cs\n0.558635 0.932339 0.811908 Si\n0.558635 0.067661 0.188092 Si\n0.932339 0.811908 0.558635 Si\n0.067661 0.811908 0.441365 Si\n0.811908 0.558635 0.932339 Si\n0.188092 0.441365 0.932339 Si\n0.941365 0.688092 0.432339 Si\n0.941365 0.311908 0.567661 Si\n0.058635 0.688092 0.567661 Si\n0.311908 0.567661 0.941365 Si\n0.567661 0.058635 0.688092 Si\n0.567661 0.941365 0.311908 Si\n0.688092 0.432339 0.941365 Si\n0.432339 0.941365 0.688092 Si\n0.688092 0.567661 0.058635 Si\n0.062897 0.062897 0.062897 Si\n0.432339 0.058635 0.311908 Si\n0.188092 0.558635 0.067661 Si\n0.811908 0.441365 0.067661 Si\n0.932339 0.188092 0.441365 Si\n0.067661 0.188092 0.558635 Si\n0.441365 0.067661 0.811908 Si\n0.441365 0.932339 0.188092 Si\n0.058635 0.311908 0.432339 Si\n0.562897 0.562897 0.562897 Si\n0.937103 0.062897 0.937103 Si\n0.062897 0.937103 0.937103 Si\n0.937103 0.937103 0.062897 Si\n0.562897 0.437103 0.437103 Si\n0.437103 0.437103 0.562897 Si\n0.437103 0.562897 0.437103 Si\n0.311908 0.432339 0.058635 Si\n",
"nsites": 64,
"nelements": 2,
"elements": [
"Cs",
"Si"
],
"chemical_system": "Cs-Si",
"density": 3.313244603919191,
"density_atomic": 0.024787511532201937,
"volume": 2581.945344406854,
"volume_molar": 24.295059841632426,
"formula_full": "Cs32 Si32",
"formula_reduced": "CsSi",
"formula_anonymous": "AB",
"energy": -203.83580094,
"energy_per_atom": -3.1849343896875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.10780094,
"band_gap": 1.5634,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002099,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:13.201000Z",
"spacegroup": 218
},
{
"id": "mp-1205189",
"created_at": "2022-09-04T14:40:22.253551Z",
"structure_string": "Dy22 Cd90\n1.0\n0.000000 10.888101 10.888101\n10.888101 0.000000 10.888101\n10.888101 10.888101 0.000000\nDy Cd\n22 90\ndirect\n0.000000 0.000000 0.000000 Dy\n0.013674 0.333585 0.639067 Dy\n0.013674 0.013674 0.639067 Dy\n0.333585 0.013674 0.639067 Dy\n0.013674 0.639067 0.333585 Dy\n0.333585 0.639067 0.013674 Dy\n0.013674 0.639067 0.013674 Dy\n0.639067 0.013674 0.013674 Dy\n0.639067 0.333585 0.013674 Dy\n0.639067 0.013674 0.333585 Dy\n0.333585 0.013674 0.013674 Dy\n0.013674 0.013674 0.333585 Dy\n0.013674 0.333585 0.013674 Dy\n0.250000 0.250000 0.250000 Dy\n0.406370 0.406370 0.780891 Dy\n0.406370 0.780891 0.406370 Dy\n0.780891 0.406370 0.406370 Dy\n0.406370 0.406370 0.406370 Dy\n0.662070 0.662070 0.013791 Dy\n0.662070 0.013791 0.662070 Dy\n0.013791 0.662070 0.662070 Dy\n0.662070 0.662070 0.662070 Dy\n0.083344 0.083344 0.749968 Cd\n0.083344 0.749968 0.083344 Cd\n0.749968 0.083344 0.083344 Cd\n0.083344 0.083344 0.083344 Cd\n0.913331 0.913331 0.260008 Cd\n0.913331 0.260008 0.913331 Cd\n0.260008 0.913331 0.913331 Cd\n0.913331 0.913331 0.913331 Cd\n0.156286 0.156286 0.843714 Cd\n0.843714 0.156286 0.843714 Cd\n0.156286 0.843714 0.843714 Cd\n0.843714 0.843714 0.156286 Cd\n0.156286 0.843714 0.156286 Cd\n0.843714 0.156286 0.156286 Cd\n0.390720 0.200847 0.017713 Cd\n0.390720 0.390720 0.017713 Cd\n0.200847 0.390720 0.017713 Cd\n0.390720 0.017713 0.200847 Cd\n0.200847 0.017713 0.390720 Cd\n0.390720 0.017713 0.390720 Cd\n0.017713 0.390720 0.390720 Cd\n0.017713 0.200847 0.390720 Cd\n0.017713 0.390720 0.200847 Cd\n0.200847 0.390720 0.390720 Cd\n0.390720 0.390720 0.200847 Cd\n0.390720 0.200847 0.390720 Cd\n0.163355 0.163355 0.509935 Cd\n0.163355 0.509935 0.163355 Cd\n0.509935 0.163355 0.163355 Cd\n0.163355 0.163355 0.163355 Cd\n0.263210 0.611481 0.862098 Cd\n0.263210 0.263210 0.862098 Cd\n0.611481 0.263210 0.862098 Cd\n0.263210 0.862098 0.611481 Cd\n0.611481 0.862098 0.263210 Cd\n0.263210 0.862098 0.263210 Cd\n0.862098 0.263210 0.263210 Cd\n0.862098 0.611481 0.263210 Cd\n0.862098 0.263210 0.611481 Cd\n0.611481 0.263210 0.263210 Cd\n0.263210 0.263210 0.611481 Cd\n0.263210 0.611481 0.263210 Cd\n0.500000 0.500000 0.500000 Cd\n0.640543 0.450136 0.268777 Cd\n0.640543 0.640543 0.268777 Cd\n0.450136 0.640543 0.268777 Cd\n0.640543 0.268777 0.450136 Cd\n0.450136 0.268777 0.640543 Cd\n0.640543 0.268777 0.640543 Cd\n0.268777 0.640543 0.640543 Cd\n0.268777 0.450136 0.640543 Cd\n0.268777 0.640543 0.450136 Cd\n0.450136 0.640543 0.640543 Cd\n0.640543 0.640543 0.450136 Cd\n0.640543 0.450136 0.640543 Cd\n0.512502 0.833598 0.141397 Cd\n0.512502 0.512502 0.141397 Cd\n0.833598 0.512502 0.141397 Cd\n0.512502 0.141397 0.833598 Cd\n0.833598 0.141397 0.512502 Cd\n0.512502 0.141397 0.512502 Cd\n0.141397 0.512502 0.512502 Cd\n0.141397 0.833598 0.512502 Cd\n0.141397 0.512502 0.833598 Cd\n0.833598 0.512502 0.512502 Cd\n0.512502 0.512502 0.833598 Cd\n0.512502 0.833598 0.512502 Cd\n0.750000 0.750000 0.750000 Cd\n0.830061 0.830061 0.509817 Cd\n0.830061 0.509817 0.830061 Cd\n0.509817 0.830061 0.830061 Cd\n0.830061 0.830061 0.830061 Cd\n0.911445 0.911445 0.588555 Cd\n0.588555 0.911445 0.588555 Cd\n0.911445 0.588555 0.588555 Cd\n0.588555 0.588555 0.911445 Cd\n0.911445 0.588555 0.911445 Cd\n0.588555 0.911445 0.911445 Cd\n0.763994 0.067471 0.404541 Cd\n0.763994 0.763994 0.404541 Cd\n0.067471 0.763994 0.404541 Cd\n0.763994 0.404541 0.067471 Cd\n0.067471 0.404541 0.763994 Cd\n0.763994 0.404541 0.763994 Cd\n0.404541 0.763994 0.763994 Cd\n0.404541 0.067471 0.763994 Cd\n0.404541 0.763994 0.067471 Cd\n0.067471 0.763994 0.763994 Cd\n0.763994 0.763994 0.067471 Cd\n0.763994 0.067471 0.763994 Cd\n",
"nsites": 112,
"nelements": 2,
"elements": [
"Dy",
"Cd"
],
"chemical_system": "Cd-Dy",
"density": 8.807025476575246,
"density_atomic": 0.04338420110516528,
"volume": 2581.5849352280775,
"volume_molar": 13.88095344985622,
"formula_full": "Dy22 Cd90",
"formula_reduced": "Dy11Cd45",
"formula_anonymous": "A11B45",
"energy": -210.1697976,
"energy_per_atom": -1.87651605,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -210.1697976,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.505197,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:06.578000Z",
"spacegroup": 216
},
{
"id": "mp-1207051",
"created_at": "2022-09-04T14:45:22.131741Z",
"structure_string": "K1 Sm3 O6\n1.0\n5.770127 -7.413154 0.000000\n5.770127 7.413154 0.000000\n0.000000 0.000000 30.176177\nK Sm O\n1 3 6\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 Sm\n0.500000 0.000000 0.000000 Sm\n0.000000 0.500000 0.000000 Sm\n0.000000 0.000000 0.230596 O\n0.000000 0.000000 0.769404 O\n0.296758 0.035809 0.000000 O\n0.703242 0.964191 0.000000 O\n0.035809 0.296758 0.000000 O\n0.964191 0.703242 0.000000 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"K",
"Sm",
"O"
],
"chemical_system": "K-O-Sm",
"density": 0.37704532381060024,
"density_atomic": 0.0038736233646247307,
"volume": 2581.5622890246536,
"volume_molar": 155.46531485214268,
"formula_full": "K1 Sm3 O6",
"formula_reduced": "KSm3O6",
"formula_anonymous": "AB3C6",
"energy": -45.84057927,
"energy_per_atom": -4.584057927,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.71857926999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.4864682,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.713000Z",
"spacegroup": 65
},
{
"id": "mp-1097334",
"created_at": "2022-09-04T14:47:15.953287Z",
"structure_string": "K1 Rb1 Na2\n1.0\n-7.645250 7.802594 10.817162\n7.645250 -7.802594 10.817162\n7.645250 7.802594 -10.817162\nK Rb Na\n1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.000000 0.500000 Rb\n0.248797 0.000000 0.248797 Na\n0.751203 0.000000 0.751203 Na\n",
"nsites": 4,
"nelements": 3,
"elements": [
"K",
"Rb",
"Na"
],
"chemical_system": "K-Na-Rb",
"density": 0.1097199722050012,
"density_atomic": 0.001549729732426282,
"volume": 2581.0952169947304,
"volume_molar": 388.59296779262525,
"formula_full": "K1 Rb1 Na2",
"formula_reduced": "KRbNa2",
"formula_anonymous": "ABC2",
"energy": -2.6816377,
"energy_per_atom": -0.670409425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2.6816377,
"band_gap": 0.29,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.003000Z",
"spacegroup": 71
}
]
}