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=-energy_above_hull&page=10164",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=10162",
"results": [
{
"id": "mp-1227620",
"created_at": "2022-09-04T14:40:57.681728Z",
"structure_string": "Ca3 Y1 Ti4 O12\n1.0\n7.724020 0.000000 0.000000\n0.000000 5.402021 0.000000\n0.000000 0.019222 5.533317\nCa Y Ti O\n3 1 4 12\ndirect\n0.500000 0.490906 0.547233 Ca\n0.000000 0.991832 0.953218 Ca\n0.000000 0.509252 0.453954 Ca\n0.500000 0.007901 0.055196 Y\n0.248005 0.998697 0.501111 Ti\n0.752261 0.501714 0.999245 Ti\n0.751995 0.998697 0.501111 Ti\n0.247739 0.501714 0.999245 Ti\n0.500000 0.591226 0.978887 O\n0.500000 0.921400 0.471805 O\n0.000000 0.422683 0.021607 O\n0.000000 0.079997 0.521836 O\n0.787165 0.799794 0.201990 O\n0.208928 0.702286 0.704136 O\n0.297299 0.197539 0.801185 O\n0.704255 0.292372 0.290465 O\n0.702701 0.197539 0.801185 O\n0.295745 0.292372 0.290465 O\n0.212835 0.799794 0.201990 O\n0.791072 0.702286 0.704136 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"Y",
"Ti",
"O"
],
"chemical_system": "Ca-O-Ti-Y",
"density": 4.262123324041073,
"density_atomic": 0.08662530695072454,
"volume": 230.87941277225937,
"volume_molar": 6.951941611503439,
"formula_full": "Ca3 Y1 Ti4 O12",
"formula_reduced": "Ca3YTi4O12",
"formula_anonymous": "AB3C4D12",
"energy": -175.34288636,
"energy_per_atom": -8.767144318,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.09888636,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0243715,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.288000Z",
"spacegroup": 6
},
{
"id": "mp-1205090",
"created_at": "2022-09-04T14:40:57.685275Z",
"structure_string": "Mg4 B24 H48 O64\n1.0\n10.542041 0.000000 0.000000\n0.000000 10.906300 0.000000\n0.000000 0.974332 11.383946\nMg B H O\n4 24 48 64\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.102130 0.909360 0.254795 B\n0.602130 0.090640 0.245205 B\n0.897870 0.090640 0.745205 B\n0.397870 0.909360 0.754795 B\n0.104753 0.746436 0.099654 B\n0.604753 0.253564 0.400346 B\n0.895247 0.253564 0.900346 B\n0.395247 0.746436 0.599654 B\n0.888713 0.807406 0.193216 B\n0.388713 0.192594 0.306784 B\n0.111287 0.192594 0.806784 B\n0.611287 0.807406 0.693216 B\n0.910035 0.902489 0.382353 B\n0.410035 0.097511 0.117647 B\n0.089965 0.097511 0.617647 B\n0.589965 0.902489 0.882353 B\n0.915931 0.604156 0.115212 B\n0.415931 0.395844 0.384788 B\n0.084069 0.395844 0.884788 B\n0.584069 0.604156 0.615212 B\n0.297248 0.793928 0.209539 B\n0.797248 0.206072 0.290461 B\n0.702752 0.206072 0.790461 B\n0.202752 0.793928 0.709539 B\n0.166885 0.070082 0.171761 H\n0.666885 0.929918 0.328239 H\n0.833115 0.929918 0.828239 H\n0.333115 0.070082 0.671761 H\n0.778786 0.898467 0.057045 H\n0.278786 0.101533 0.442955 H\n0.221214 0.101533 0.942955 H\n0.721214 0.898467 0.557045 H\n0.180117 0.841520 0.949891 H\n0.680117 0.158480 0.550109 H\n0.819883 0.158480 0.050109 H\n0.319883 0.841520 0.449891 H\n0.468917 0.840167 0.267468 H\n0.968917 0.159833 0.232532 H\n0.531083 0.159833 0.732532 H\n0.031083 0.840167 0.767468 H\n0.898244 0.992135 0.532683 H\n0.398244 0.007865 0.967317 H\n0.101756 0.007865 0.467317 H\n0.601756 0.992135 0.032683 H\n0.907981 0.444406 0.039782 H\n0.407981 0.555594 0.460218 H\n0.092019 0.555594 0.960218 H\n0.592019 0.444406 0.539782 H\n0.168093 0.425532 0.681482 H\n0.668093 0.574468 0.818518 H\n0.831907 0.574468 0.318518 H\n0.331907 0.425532 0.181482 H\n0.200748 0.562806 0.628367 H\n0.700748 0.437194 0.871633 H\n0.799252 0.437194 0.371633 H\n0.299252 0.562806 0.128367 H\n0.020116 0.298466 0.373421 H\n0.520116 0.701534 0.126579 H\n0.979884 0.701534 0.626579 H\n0.479884 0.298466 0.873421 H\n0.159678 0.339663 0.401027 H\n0.659678 0.660337 0.098973 H\n0.840322 0.660337 0.598973 H\n0.340322 0.339663 0.901027 H\n0.791362 0.420778 0.616630 H\n0.291362 0.579222 0.883370 H\n0.208638 0.579222 0.383370 H\n0.708638 0.420778 0.116630 H\n0.895276 0.315831 0.654019 H\n0.395276 0.684169 0.845981 H\n0.104724 0.684169 0.345981 H\n0.604724 0.315831 0.154019 H\n0.088032 0.021845 0.172403 O\n0.588032 0.978155 0.327597 O\n0.911968 0.978155 0.827597 O\n0.411968 0.021845 0.672403 O\n0.865284 0.894364 0.091692 O\n0.365284 0.105636 0.408308 O\n0.134716 0.105636 0.908308 O\n0.634716 0.894364 0.591692 O\n0.103264 0.838834 0.997726 O\n0.603264 0.161166 0.502274 O\n0.896736 0.161166 0.002274 O\n0.396736 0.838834 0.497726 O\n0.427602 0.781822 0.218667 O\n0.927602 0.218178 0.281333 O\n0.572398 0.218178 0.781333 O\n0.072398 0.781822 0.718667 O\n0.849001 0.942366 0.478821 O\n0.349001 0.057634 0.021179 O\n0.150999 0.057634 0.521179 O\n0.650999 0.942366 0.978821 O\n0.861873 0.492562 0.096474 O\n0.361873 0.507438 0.403526 O\n0.138127 0.507438 0.903526 O\n0.638127 0.492562 0.596474 O\n0.035425 0.802376 0.201150 O\n0.535425 0.197624 0.298850 O\n0.964575 0.197624 0.798850 O\n0.464575 0.802376 0.701150 O\n0.038600 0.924298 0.366987 O\n0.538600 0.075702 0.133013 O\n0.961400 0.075702 0.633013 O\n0.461400 0.924298 0.866987 O\n0.234326 0.875232 0.274585 O\n0.734326 0.124768 0.225415 O\n0.765674 0.124768 0.725415 O\n0.265674 0.875232 0.774585 O\n0.235124 0.718369 0.137372 O\n0.735124 0.281631 0.362628 O\n0.764876 0.281631 0.862628 O\n0.264876 0.718369 0.637372 O\n0.036366 0.634257 0.075416 O\n0.536366 0.365743 0.424584 O\n0.963634 0.365743 0.924584 O\n0.463634 0.634257 0.575416 O\n0.843544 0.682032 0.177348 O\n0.343544 0.317968 0.322652 O\n0.156456 0.317968 0.822652 O\n0.656456 0.682032 0.677348 O\n0.838506 0.845459 0.303318 O\n0.338506 0.154541 0.196682 O\n0.161494 0.154541 0.696682 O\n0.661494 0.845459 0.803318 O\n0.153932 0.486864 0.614644 O\n0.653932 0.513136 0.885356 O\n0.846068 0.513136 0.385356 O\n0.346068 0.486864 0.114644 O\n0.879799 0.392725 0.606782 O\n0.379799 0.607275 0.893218 O\n0.120201 0.607275 0.393218 O\n0.620201 0.392725 0.106782 O\n0.072059 0.342571 0.428965 O\n0.572059 0.657429 0.071035 O\n0.927941 0.657429 0.571035 O\n0.427941 0.342571 0.928965 O\n",
"nsites": 140,
"nelements": 4,
"elements": [
"Mg",
"B",
"H",
"O"
],
"chemical_system": "B-H-Mg-O",
"density": 1.8129861199319364,
"density_atomic": 0.10696287512035588,
"volume": 1308.8653408247521,
"volume_molar": 5.630122370237167,
"formula_full": "Mg4 B24 H48 O64",
"formula_reduced": "MgB6(H3O4)4",
"formula_anonymous": "AB6C12D16",
"energy": -935.5462853199998,
"energy_per_atom": -6.682473466571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -891.57828532,
"band_gap": 5.4762,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001374,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.876000Z",
"spacegroup": 14
},
{
"id": "mp-779887",
"created_at": "2022-09-04T14:40:57.687271Z",
"structure_string": "Li4 Cr2 P4 O16\n1.0\n4.908140 0.167749 0.030053\n-0.343626 8.233872 0.018064\n-1.980287 -3.739837 7.576749\nLi Cr P O\n4 2 4 16\ndirect\n0.136759 0.911314 0.694365 Li\n0.382575 0.610707 0.409693 Li\n0.617425 0.389293 0.590307 Li\n0.863241 0.088686 0.305635 Li\n0.276146 0.768097 0.052105 Cr\n0.723854 0.231903 0.947895 Cr\n0.148026 0.323439 0.755137 P\n0.308410 0.199662 0.183931 P\n0.691590 0.800338 0.816069 P\n0.851974 0.676561 0.244863 P\n0.019692 0.836024 0.876091 O\n0.118639 0.515070 0.882953 O\n0.021144 0.722997 0.434021 O\n0.996911 0.815208 0.195133 O\n0.460224 0.287239 0.762235 O\n0.568742 0.969938 0.804308 O\n0.579869 0.745628 0.942566 O\n0.592369 0.642457 0.636745 O\n0.407631 0.357543 0.363255 O\n0.420131 0.254372 0.057434 O\n0.431258 0.030062 0.195692 O\n0.539776 0.712761 0.237765 O\n0.003089 0.184792 0.804867 O\n0.978856 0.277003 0.565979 O\n0.881361 0.484930 0.117047 O\n0.980308 0.163976 0.123909 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.7630188491000336,
"density_atomic": 0.08455556756721619,
"volume": 307.4901008657022,
"volume_molar": 7.122110268153294,
"formula_full": "Li4 Cr2 P4 O16",
"formula_reduced": "Li2Cr(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -193.48978012,
"energy_per_atom": -7.44191462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.49978012,
"band_gap": 0.0363,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9992244,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.495000Z",
"spacegroup": 2
},
{
"id": "mp-10581",
"created_at": "2022-09-04T14:40:57.690232Z",
"structure_string": "Nd1 Al2 Ge2\n1.0\n2.158344 -3.738362 0.000000\n2.158344 3.738362 0.000000\n0.000000 0.000000 6.847122\nNd Al Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.666667 0.333333 0.357074 Al\n0.333333 0.666667 0.642926 Al\n0.666667 0.333333 0.733121 Ge\n0.333333 0.666667 0.266879 Ge\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Nd",
"Al",
"Ge"
],
"chemical_system": "Al-Ge-Nd",
"density": 5.161986823930495,
"density_atomic": 0.0452511816803282,
"volume": 110.49435206624942,
"volume_molar": 13.308250826559018,
"formula_full": "Nd1 Al2 Ge2",
"formula_reduced": "Nd(AlGe)2",
"formula_anonymous": "AB2C2",
"energy": -23.723312830000005,
"energy_per_atom": -4.744662566000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.723312830000005,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019591,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.783000Z",
"spacegroup": 164
},
{
"id": "mp-1079435",
"created_at": "2022-09-04T14:40:57.692155Z",
"structure_string": "Er3 Mg3 Pd3\n1.0\n3.734806 -6.468874 0.000000\n3.734806 6.468874 0.000000\n0.000000 0.000000 4.012345\nEr Mg Pd\n3 3 3\ndirect\n0.414361 0.414361 0.500000 Er\n0.585639 0.000000 0.500000 Er\n0.000000 0.585639 0.500000 Er\n0.754666 0.754666 0.000000 Mg\n0.245334 0.000000 0.000000 Mg\n0.000000 0.245334 0.000000 Mg\n0.666667 0.333333 0.000000 Pd\n0.333333 0.666667 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Er",
"Mg",
"Pd"
],
"chemical_system": "Er-Mg-Pd",
"density": 7.656641158549358,
"density_atomic": 0.04642132210608099,
"volume": 193.87642556654023,
"volume_molar": 12.972790275637424,
"formula_full": "Er3 Mg3 Pd3",
"formula_reduced": "ErMgPd",
"formula_anonymous": "ABC",
"energy": -40.32932196,
"energy_per_atom": -4.481035773333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.32932196,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014366,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.079000Z",
"spacegroup": 189
},
{
"id": "mp-1064715",
"created_at": "2022-09-04T14:40:57.823769Z",
"structure_string": "Na1 N3\n1.0\n3.028564 1.131918 -1.849414\n3.028564 -1.131918 -1.849414\n0.719563 0.000000 -6.455459\nNa N\n1 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 N\n0.893305 0.893305 0.704109 N\n0.106695 0.106695 0.295891 N\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Na",
"N"
],
"chemical_system": "N-Na",
"density": 2.617188694370652,
"density_atomic": 0.096976529213088,
"volume": 41.247093832475066,
"volume_molar": 6.209895125002317,
"formula_full": "Na1 N3",
"formula_reduced": "NaN3",
"formula_anonymous": "AB3",
"energy": -20.83527186,
"energy_per_atom": -5.208817965,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.75227186,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1473087,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.369000Z",
"spacegroup": 12
},
{
"id": "mp-1641158",
"created_at": "2022-09-04T14:40:57.696757Z",
"structure_string": "Sr12 Ti6 Fe2 O28\n1.0\n3.946415 3.946381 0.000000\n-3.946448 3.946413 -0.000002\n0.000005 -0.000003 20.371505\nSr Ti Fe O\n12 6 2 28\ndirect\n0.499998 0.999997 0.186302 Sr\n0.000003 0.500000 0.186287 Sr\n0.000001 0.000001 0.682370 Sr\n0.500000 0.500003 0.682367 Sr\n0.000004 0.000005 0.319389 Sr\n0.500000 0.500001 0.319389 Sr\n0.499999 0.999996 0.815128 Sr\n0.999997 0.499999 0.815128 Sr\n0.499996 0.999998 0.000762 Sr\n0.999997 0.499993 0.000769 Sr\n0.000000 0.000000 0.496264 Sr\n0.500003 0.499998 0.496265 Sr\n0.999997 0.999991 0.902199 Ti\n0.499994 0.499995 0.902199 Ti\n0.999998 0.999996 0.099449 Ti\n0.499994 0.499998 0.099449 Ti\n0.499999 0.000000 0.595952 Ti\n0.000001 0.500002 0.595916 Ti\n0.999996 0.499994 0.402463 Fe\n0.500016 0.999978 0.402494 Fe\n0.500000 0.000006 0.307709 O\n0.000007 0.499993 0.307663 O\n0.999998 0.000002 0.805303 O\n0.500002 0.500001 0.805302 O\n0.999996 0.000004 0.195631 O\n0.500001 0.500005 0.195631 O\n0.500002 0.000001 0.692090 O\n0.999996 0.500003 0.692086 O\n0.000006 0.999996 0.000575 O\n0.499997 0.500007 0.000576 O\n0.500001 0.000005 0.497854 O\n0.000001 0.500003 0.497871 O\n0.237178 0.262843 0.404236 O\n0.762823 0.737159 0.404236 O\n0.262781 0.762804 0.404233 O\n0.737217 0.237202 0.404233 O\n0.250014 0.750015 0.903405 O\n0.749988 0.249989 0.903406 O\n0.249996 0.250006 0.903406 O\n0.750004 0.749998 0.903406 O\n0.249991 0.749995 0.097876 O\n0.750011 0.250011 0.097875 O\n0.250015 0.249988 0.097876 O\n0.749986 0.750017 0.097876 O\n0.250322 0.249677 0.594775 O\n0.749676 0.750322 0.594775 O\n0.249702 0.749709 0.594778 O\n0.750297 0.250296 0.594779 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Sr",
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-O-Sr-Ti",
"density": 4.967741293352755,
"density_atomic": 0.07564544561579208,
"volume": 634.539192799458,
"volume_molar": 7.961009034948155,
"formula_full": "Sr12 Ti6 Fe2 O28",
"formula_reduced": "Sr6Ti3FeO14",
"formula_anonymous": "AB3C6D14",
"energy": -377.56405265,
"energy_per_atom": -7.865917763541667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -353.81605265,
"band_gap": 0.0034999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0003566,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.580000Z",
"spacegroup": 100
},
{
"id": "mp-6178",
"created_at": "2022-09-04T14:40:57.707783Z",
"structure_string": "Cs2 K1 Ti1 F6\n1.0\n0.000000 4.625830 4.625830\n4.625830 0.000000 4.625830\n4.625830 4.625830 0.000000\nCs K Ti F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Ti\n0.783524 0.216476 0.783524 F\n0.216476 0.216476 0.783524 F\n0.783524 0.783524 0.216476 F\n0.783524 0.216476 0.216476 F\n0.216476 0.783524 0.216476 F\n0.216476 0.783524 0.783524 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"K",
"Ti",
"F"
],
"chemical_system": "Cs-F-K-Ti",
"density": 3.9151633831656976,
"density_atomic": 0.050512748423251305,
"volume": 197.96982568061856,
"volume_molar": 11.922021564813479,
"formula_full": "Cs2 K1 Ti1 F6",
"formula_reduced": "Cs2KTiF6",
"formula_anonymous": "ABC2D6",
"energy": -55.41396857000001,
"energy_per_atom": -5.5413968570000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.64196857,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0000318,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.261000Z",
"spacegroup": 225
},
{
"id": "mp-756866",
"created_at": "2022-09-04T14:40:57.741193Z",
"structure_string": "Li2 Ti1 Mn3 O8\n1.0\n5.112389 -3.003168 0.000000\n5.112389 3.003168 0.000000\n3.348239 0.000000 4.893346\nLi Ti Mn O\n2 1 3 8\ndirect\n0.875944 0.875944 0.875944 Li\n0.124056 0.124056 0.124056 Li\n0.500000 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.708231 0.265111 0.265111 O\n0.265111 0.265111 0.708231 O\n0.265111 0.708231 0.265111 O\n0.259660 0.259660 0.259660 O\n0.740340 0.740340 0.740340 O\n0.734889 0.291769 0.734889 O\n0.291769 0.734889 0.734889 O\n0.734889 0.734889 0.291769 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O-Ti",
"density": 3.918297044349936,
"density_atomic": 0.093172681692028,
"volume": 150.25863531840216,
"volume_molar": 6.463418944949465,
"formula_full": "Li2 Ti1 Mn3 O8",
"formula_reduced": "Li2TiMn3O8",
"formula_anonymous": "AB2C3D8",
"energy": -111.74699964,
"energy_per_atom": -7.981928545714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.24699964,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.9999967,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.327000Z",
"spacegroup": 166
},
{
"id": "mp-555118",
"created_at": "2022-09-04T14:40:57.750436Z",
"structure_string": "Na12 P12 O36\n1.0\n7.806553 0.000000 0.000000\n0.000000 8.031492 0.000000\n0.000000 0.000000 13.420372\nNa P O\n12 12 36\ndirect\n0.816605 0.005593 0.426545 Na\n0.036514 0.750000 0.222785 Na\n0.463486 0.250000 0.722785 Na\n0.316605 0.494407 0.073455 Na\n0.183395 0.505593 0.573455 Na\n0.683395 0.505593 0.926545 Na\n0.963486 0.250000 0.777215 Na\n0.316605 0.005593 0.073455 Na\n0.183395 0.994407 0.573455 Na\n0.683395 0.994407 0.926545 Na\n0.536514 0.750000 0.277215 Na\n0.816605 0.494407 0.426545 Na\n0.753525 0.932146 0.670628 P\n0.023547 0.750000 0.961630 P\n0.523547 0.750000 0.538370 P\n0.253525 0.567854 0.829372 P\n0.476453 0.250000 0.461630 P\n0.246475 0.432146 0.329372 P\n0.246475 0.067854 0.329372 P\n0.746475 0.067854 0.170628 P\n0.753525 0.567854 0.670628 P\n0.746475 0.432146 0.170628 P\n0.976453 0.250000 0.038370 P\n0.253525 0.932146 0.829372 P\n0.137355 0.750000 0.052334 O\n0.362645 0.250000 0.552334 O\n0.573262 0.592663 0.609927 O\n0.573262 0.907337 0.609927 O\n0.781270 0.943626 0.251756 O\n0.073262 0.907337 0.890073 O\n0.781270 0.556374 0.251756 O\n0.637355 0.750000 0.447666 O\n0.426738 0.092663 0.390073 O\n0.718730 0.056374 0.751756 O\n0.926738 0.407337 0.109927 O\n0.833245 0.750000 0.972227 O\n0.604665 0.036614 0.098195 O\n0.726376 0.250000 0.223425 O\n0.426738 0.407337 0.390073 O\n0.166755 0.250000 0.027773 O\n0.218730 0.443626 0.748244 O\n0.666755 0.250000 0.472227 O\n0.281270 0.556374 0.248244 O\n0.862645 0.250000 0.947666 O\n0.718730 0.443626 0.751756 O\n0.104665 0.036614 0.401805 O\n0.773624 0.750000 0.723425 O\n0.895335 0.963386 0.598195 O\n0.218730 0.056374 0.748244 O\n0.281270 0.943626 0.248244 O\n0.926738 0.092663 0.109927 O\n0.273624 0.750000 0.776575 O\n0.604665 0.463386 0.098195 O\n0.333245 0.750000 0.527773 O\n0.895335 0.536614 0.598195 O\n0.104665 0.463386 0.401805 O\n0.073262 0.592663 0.890073 O\n0.395335 0.963386 0.901805 O\n0.226376 0.250000 0.276575 O\n0.395335 0.536614 0.901805 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Na",
"P",
"O"
],
"chemical_system": "Na-O-P",
"density": 2.4146125117346724,
"density_atomic": 0.07130683369634352,
"volume": 841.4340798738436,
"volume_molar": 8.445390782102283,
"formula_full": "Na12 P12 O36",
"formula_reduced": "NaPO3",
"formula_anonymous": "ABC3",
"energy": -417.44260144,
"energy_per_atom": -6.957376690666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -392.71060144,
"band_gap": 5.081,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:19.759000Z",
"spacegroup": 62
},
{
"id": "mp-1203966",
"created_at": "2022-09-04T14:40:57.752305Z",
"structure_string": "Sr8 Hg64\n1.0\n5.470973 0.000000 0.000000\n0.000000 13.495802 0.000000\n0.000000 0.000000 27.350314\nSr Hg\n8 64\ndirect\n0.250000 0.044386 0.298767 Sr\n0.250000 0.544386 0.201233 Sr\n0.750000 0.955614 0.701233 Sr\n0.750000 0.455614 0.798767 Sr\n0.250000 0.078135 0.905011 Sr\n0.250000 0.578135 0.594989 Sr\n0.750000 0.921865 0.094989 Sr\n0.750000 0.421865 0.405011 Sr\n0.250000 0.008013 0.448720 Hg\n0.250000 0.508013 0.051280 Hg\n0.750000 0.991987 0.551280 Hg\n0.750000 0.491987 0.948720 Hg\n0.250000 0.072601 0.157627 Hg\n0.250000 0.572601 0.342373 Hg\n0.750000 0.927399 0.842373 Hg\n0.750000 0.427399 0.657627 Hg\n0.250000 0.071248 0.773301 Hg\n0.250000 0.571248 0.726699 Hg\n0.750000 0.928752 0.226699 Hg\n0.750000 0.428752 0.273301 Hg\n0.250000 0.126368 0.667562 Hg\n0.250000 0.626368 0.832438 Hg\n0.750000 0.873632 0.332438 Hg\n0.750000 0.373632 0.167562 Hg\n0.250000 0.135598 0.539794 Hg\n0.250000 0.635598 0.960206 Hg\n0.750000 0.864402 0.460206 Hg\n0.750000 0.364402 0.039794 Hg\n0.250000 0.220543 0.407840 Hg\n0.250000 0.720543 0.092160 Hg\n0.750000 0.779457 0.592160 Hg\n0.750000 0.279457 0.907840 Hg\n0.250000 0.271969 0.218499 Hg\n0.250000 0.771969 0.281501 Hg\n0.750000 0.728031 0.781501 Hg\n0.750000 0.228031 0.718499 Hg\n0.250000 0.277799 0.815629 Hg\n0.250000 0.777799 0.684371 Hg\n0.750000 0.722201 0.184371 Hg\n0.750000 0.222201 0.315629 Hg\n0.250000 0.285675 0.986432 Hg\n0.250000 0.785675 0.513568 Hg\n0.750000 0.714325 0.013568 Hg\n0.750000 0.214325 0.486432 Hg\n0.250000 0.310394 0.106669 Hg\n0.250000 0.810394 0.393331 Hg\n0.750000 0.689606 0.893331 Hg\n0.750000 0.189606 0.606669 Hg\n0.250000 0.325561 0.604139 Hg\n0.250000 0.825561 0.895861 Hg\n0.750000 0.674439 0.395861 Hg\n0.750000 0.174439 0.104139 Hg\n0.250000 0.355039 0.320717 Hg\n0.250000 0.855039 0.179283 Hg\n0.750000 0.644961 0.679283 Hg\n0.750000 0.144961 0.820717 Hg\n0.250000 0.354077 0.714111 Hg\n0.250000 0.854077 0.785889 Hg\n0.750000 0.645923 0.285889 Hg\n0.750000 0.145923 0.214111 Hg\n0.250000 0.372537 0.490313 Hg\n0.250000 0.872537 0.009687 Hg\n0.750000 0.627463 0.509687 Hg\n0.750000 0.127463 0.990313 Hg\n0.250000 0.430036 0.894372 Hg\n0.250000 0.930036 0.605628 Hg\n0.750000 0.569964 0.105628 Hg\n0.750000 0.069964 0.394372 Hg\n0.250000 0.584490 0.453026 Hg\n0.250000 0.084490 0.046974 Hg\n0.750000 0.415510 0.546974 Hg\n0.750000 0.915510 0.953026 Hg\n",
"nsites": 72,
"nelements": 2,
"elements": [
"Sr",
"Hg"
],
"chemical_system": "Hg-Sr",
"density": 11.132715682629444,
"density_atomic": 0.03565388917978674,
"volume": 2019.4150387615766,
"volume_molar": 16.890557800393154,
"formula_full": "Sr8 Hg64",
"formula_reduced": "SrHg8",
"formula_anonymous": "AB8",
"energy": -45.21380234,
"energy_per_atom": -0.6279694769444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.21380234,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0166875,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.534000Z",
"spacegroup": 62
},
{
"id": "mp-28998",
"created_at": "2022-09-04T14:40:57.756598Z",
"structure_string": "Sn5 B2 Ir6\n1.0\n3.357320 -5.815049 0.000000\n3.357320 5.815049 0.000000\n0.000000 0.000000 5.652222\nSn B Ir\n5 2 6\ndirect\n0.666667 0.333333 0.500000 Sn\n0.000000 0.595921 0.000000 Sn\n0.404079 0.404079 0.000000 Sn\n0.595921 0.000000 0.000000 Sn\n0.333333 0.666667 0.500000 Sn\n0.000000 0.000000 0.500000 B\n0.000000 0.000000 0.000000 B\n0.000000 0.252241 0.745497 Ir\n0.000000 0.252241 0.254503 Ir\n0.747759 0.747759 0.254503 Ir\n0.252241 0.000000 0.745497 Ir\n0.252241 0.000000 0.254503 Ir\n0.747759 0.747759 0.745497 Ir\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Sn",
"B",
"Ir"
],
"chemical_system": "B-Ir-Sn",
"density": 13.306151186823836,
"density_atomic": 0.05890443969386133,
"volume": 220.69643761257578,
"volume_molar": 10.223577019488383,
"formula_full": "Sn5 B2 Ir6",
"formula_reduced": "Sn5(BIr3)2",
"formula_anonymous": "A2B5C6",
"energy": -90.20298641,
"energy_per_atom": -6.9386912623076915,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.20298641,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.29e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.616000Z",
"spacegroup": 189
}
]
}