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=-is_theoretical&page=12184",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=12182",
"results": [
{
"id": "mp-1102211",
"created_at": "2022-09-04T14:47:45.402403Z",
"structure_string": "Ho2 Ga8 Fe1\n1.0\n4.245927 0.000000 0.000000\n0.000000 4.245927 0.000000\n0.000000 0.000000 11.065803\nHo Ga Fe\n2 8 1\ndirect\n0.000000 0.000000 0.695016 Ho\n0.000000 0.000000 0.304984 Ho\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.500000 0.699854 Ga\n0.500000 0.500000 0.300146 Ga\n0.500000 0.000000 0.885031 Ga\n0.000000 0.500000 0.885031 Ga\n0.500000 0.000000 0.114969 Ga\n0.000000 0.500000 0.114969 Ga\n0.000000 0.000000 0.000000 Fe\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Ho",
"Ga",
"Fe"
],
"chemical_system": "Fe-Ga-Ho",
"density": 7.853409666579181,
"density_atomic": 0.0551397388124699,
"volume": 199.49314662898513,
"volume_molar": 10.921598269591525,
"formula_full": "Ho2 Ga8 Fe1",
"formula_reduced": "Ho2Ga8Fe",
"formula_anonymous": "AB2C8",
"energy": -46.75966982,
"energy_per_atom": -4.2508790745454546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.75966982,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005242,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:19.417000Z",
"spacegroup": 123
},
{
"id": "mp-1200699",
"created_at": "2022-09-04T14:47:45.643786Z",
"structure_string": "P8 O12 F16\n1.0\n6.760100 0.000000 0.000000\n0.000000 6.770399 0.000000\n0.000000 0.000000 12.695943\nP O F\n8 12 16\ndirect\n0.127543 0.310625 0.901403 P\n0.127543 0.689375 0.598597 P\n0.372457 0.689375 0.401403 P\n0.372457 0.310625 0.098597 P\n0.872457 0.689375 0.098597 P\n0.872457 0.310625 0.401403 P\n0.627543 0.310625 0.598597 P\n0.627543 0.689375 0.901403 P\n0.090045 0.521543 0.890181 O\n0.090045 0.478457 0.609819 O\n0.409955 0.478457 0.390181 O\n0.409955 0.521543 0.109819 O\n0.909955 0.478457 0.109819 O\n0.909955 0.521543 0.390181 O\n0.590045 0.521543 0.609819 O\n0.590045 0.478457 0.890181 O\n0.250000 0.230848 0.000000 O\n0.250000 0.769152 0.500000 O\n0.750000 0.769152 0.000000 O\n0.750000 0.230848 0.500000 O\n0.944079 0.173795 0.907553 F\n0.944079 0.826205 0.592447 F\n0.555921 0.826205 0.407553 F\n0.555921 0.173795 0.092447 F\n0.055921 0.826205 0.092447 F\n0.055921 0.173795 0.407553 F\n0.444079 0.173795 0.592447 F\n0.444079 0.826205 0.907553 F\n0.240088 0.209211 0.809928 F\n0.240088 0.790789 0.690072 F\n0.259912 0.790789 0.309928 F\n0.259912 0.209211 0.190072 F\n0.759912 0.790789 0.190072 F\n0.759912 0.209211 0.309928 F\n0.740088 0.209211 0.690072 F\n0.740088 0.790789 0.809928 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"P",
"O",
"F"
],
"chemical_system": "F-O-P",
"density": 2.1254359320670533,
"density_atomic": 0.06195411431263963,
"volume": 581.0752102488765,
"volume_molar": 9.720324189625913,
"formula_full": "P8 O12 F16",
"formula_reduced": "P2O3F4",
"formula_anonymous": "A2B3C4",
"energy": -231.86244866,
"energy_per_atom": -6.440623573888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.22644866,
"band_gap": 5.7922,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:23.854000Z",
"spacegroup": 54
},
{
"id": "mp-23400",
"created_at": "2022-09-04T14:47:45.994283Z",
"structure_string": "In2 I6 O18\n1.0\n4.861360 -8.420122 0.000000\n4.861360 8.420122 0.000000\n0.000000 0.000000 5.423184\nIn I O\n2 6 18\ndirect\n0.666667 0.333333 0.693785 In\n0.333333 0.666667 0.193785 In\n0.683545 0.019778 0.332778 I\n0.316455 0.980222 0.832778 I\n0.019778 0.336233 0.832778 I\n0.336233 0.316455 0.332778 I\n0.980222 0.663767 0.332778 I\n0.663767 0.683545 0.832778 I\n0.770209 0.830821 0.065617 O\n0.939388 0.770209 0.565617 O\n0.830821 0.060612 0.565617 O\n0.169179 0.939388 0.065617 O\n0.060612 0.229791 0.065617 O\n0.229791 0.169179 0.565617 O\n0.716432 0.533328 0.934460 O\n0.183104 0.716432 0.434460 O\n0.540382 0.420765 0.468783 O\n0.119617 0.540382 0.968783 O\n0.420765 0.880383 0.968783 O\n0.579235 0.119617 0.468783 O\n0.880383 0.459618 0.468783 O\n0.459618 0.579235 0.968783 O\n0.283568 0.466672 0.434460 O\n0.816896 0.283568 0.934460 O\n0.466672 0.183104 0.934460 O\n0.533328 0.816896 0.434460 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"In",
"I",
"O"
],
"chemical_system": "I-In-O",
"density": 4.783841729010192,
"density_atomic": 0.05856158807098711,
"volume": 443.9770309589855,
"volume_molar": 10.28343144093034,
"formula_full": "In2 I6 O18",
"formula_reduced": "In(IO3)3",
"formula_anonymous": "AB3C9",
"energy": -130.74580837000002,
"energy_per_atom": -5.028684937307693,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.37980837,
"band_gap": 3.4113,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021644,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:19.165000Z",
"spacegroup": 173
},
{
"id": "mp-557826",
"created_at": "2022-09-04T14:47:45.620130Z",
"structure_string": "Li6 U14 P10 O70\n1.0\n10.057566 0.000000 0.000000\n0.000000 10.057566 0.000000\n0.000000 0.000000 14.772288\nLi U P O\n6 14 10 70\ndirect\n0.500000 0.000000 0.700020 Li\n0.204275 0.704275 0.867476 Li\n0.295725 0.204275 0.132524 Li\n0.704275 0.795725 0.132524 Li\n0.795725 0.295725 0.867476 Li\n0.000000 0.500000 0.299980 Li\n0.261829 0.761829 0.281108 U\n0.248162 0.748162 0.568815 U\n0.000000 0.000000 0.143235 U\n0.500000 0.500000 0.856765 U\n0.000000 0.000000 0.856765 U\n0.500000 0.500000 0.143235 U\n0.238171 0.261829 0.718892 U\n0.761829 0.738171 0.718892 U\n0.500000 0.000000 0.988015 U\n0.738171 0.238171 0.281108 U\n0.751838 0.251838 0.568815 U\n0.748162 0.751838 0.431185 U\n0.000000 0.500000 0.011985 U\n0.251838 0.248162 0.431185 U\n0.500000 0.500000 0.363473 P\n0.754680 0.745320 0.937492 P\n0.000000 0.000000 0.363473 P\n0.000000 0.500000 0.486844 P\n0.245320 0.254680 0.937492 P\n0.745320 0.245320 0.062508 P\n0.254680 0.754680 0.062508 P\n0.500000 0.500000 0.636527 P\n0.000000 0.000000 0.636527 P\n0.500000 0.000000 0.513156 P\n0.262472 0.762472 0.440995 O\n0.387313 0.887313 0.279390 O\n0.164612 0.664612 0.003704 O\n0.584577 0.404773 0.579032 O\n0.839306 0.660694 0.001726 O\n0.134405 0.634405 0.282654 O\n0.737528 0.237528 0.440995 O\n0.088094 0.411906 0.422786 O\n0.623544 0.366990 0.851625 O\n0.612687 0.112687 0.279390 O\n0.404773 0.415423 0.420968 O\n0.915423 0.904773 0.420968 O\n0.091125 0.920544 0.296409 O\n0.595227 0.584577 0.420968 O\n0.866990 0.123544 0.851625 O\n0.835388 0.335388 0.003704 O\n0.366990 0.376456 0.148375 O\n0.264532 0.235468 0.309365 O\n0.660694 0.160694 0.998274 O\n0.112687 0.387313 0.720610 O\n0.376456 0.633010 0.851625 O\n0.908875 0.079456 0.296409 O\n0.887313 0.612687 0.720610 O\n0.865595 0.365595 0.282654 O\n0.764532 0.264532 0.690635 O\n0.365595 0.134405 0.717346 O\n0.000000 0.500000 0.134758 O\n0.159223 0.172633 0.869595 O\n0.339306 0.839306 0.998274 O\n0.500000 0.500000 0.000000 O\n0.762472 0.737528 0.559005 O\n0.411906 0.911906 0.577214 O\n0.235468 0.735468 0.690635 O\n0.340777 0.672633 0.130405 O\n0.909655 0.409655 0.545584 O\n0.920544 0.908875 0.703591 O\n0.590345 0.909655 0.454416 O\n0.659223 0.327367 0.130405 O\n0.160694 0.339306 0.001726 O\n0.095227 0.915423 0.579032 O\n0.090345 0.590345 0.545584 O\n0.672633 0.659223 0.869595 O\n0.327367 0.340777 0.869595 O\n0.079456 0.091125 0.703591 O\n0.084577 0.095227 0.420968 O\n0.500000 0.000000 0.865242 O\n0.123544 0.133010 0.148375 O\n0.408875 0.420544 0.703591 O\n0.237528 0.262472 0.559005 O\n0.335388 0.164612 0.996296 O\n0.840777 0.827367 0.869595 O\n0.634405 0.865595 0.717346 O\n0.172633 0.840777 0.130405 O\n0.735468 0.764532 0.309365 O\n0.827367 0.159223 0.130405 O\n0.420544 0.591125 0.296409 O\n0.000000 0.500000 0.889526 O\n0.415423 0.595227 0.579032 O\n0.409655 0.090345 0.454416 O\n0.579456 0.408875 0.296409 O\n0.000000 0.000000 0.000000 O\n0.633010 0.623544 0.148375 O\n0.904773 0.084577 0.579032 O\n0.911906 0.588094 0.422786 O\n0.591125 0.579456 0.703591 O\n0.588094 0.088094 0.577214 O\n0.133010 0.876456 0.851625 O\n0.876456 0.866990 0.148375 O\n0.500000 0.000000 0.110474 O\n0.664612 0.835388 0.996296 O\n",
"nsites": 100,
"nelements": 4,
"elements": [
"Li",
"U",
"P",
"O"
],
"chemical_system": "Li-O-P-U",
"density": 5.338209544119962,
"density_atomic": 0.06692162092458045,
"volume": 1494.2853836833738,
"volume_molar": 8.998796916151885,
"formula_full": "Li6 U14 P10 O70",
"formula_reduced": "Li3U7(PO7)5",
"formula_anonymous": "A3B5C7D35",
"energy": -893.2113042700001,
"energy_per_atom": -8.932113042700001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -845.1213042699999,
"band_gap": 1.9176,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3542957,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:17.156000Z",
"spacegroup": 113
},
{
"id": "mp-27407",
"created_at": "2022-09-04T14:47:45.642994Z",
"structure_string": "Ca12 Be17 O29\n1.0\n0.000000 7.043787 7.043787\n7.043787 0.000000 7.043787\n7.043787 7.043787 0.000000\nCa Be O\n12 17 29\ndirect\n0.293366 0.706634 0.293366 Ca\n0.706634 0.293366 0.706634 Ca\n0.706634 0.706634 0.293366 Ca\n0.293366 0.706634 0.706634 Ca\n0.706634 0.293366 0.293366 Ca\n0.293366 0.293366 0.706634 Ca\n0.495893 0.004107 0.495893 Ca\n0.004107 0.495893 0.004107 Ca\n0.004107 0.004107 0.495893 Ca\n0.495893 0.004107 0.004107 Ca\n0.004107 0.495893 0.495893 Ca\n0.495893 0.495893 0.004107 Ca\n0.842571 0.842571 0.472287 Be\n0.158741 0.158741 0.158741 Be\n0.523777 0.158741 0.158741 Be\n0.158741 0.158741 0.523777 Be\n0.158741 0.523777 0.158741 Be\n0.842571 0.842571 0.842571 Be\n0.472287 0.842571 0.842571 Be\n0.842571 0.472287 0.842571 Be\n0.674108 0.674108 0.674108 Be\n0.977675 0.674108 0.674108 Be\n0.674108 0.674108 0.977675 Be\n0.674108 0.977675 0.674108 Be\n0.500000 0.500000 0.500000 Be\n0.362196 0.913413 0.362196 Be\n0.362196 0.362196 0.913413 Be\n0.913413 0.362196 0.362196 Be\n0.362196 0.362196 0.362196 Be\n0.979509 0.249224 0.249224 O\n0.522043 0.249224 0.249224 O\n0.979509 0.522043 0.249224 O\n0.249224 0.522043 0.249224 O\n0.522043 0.249224 0.979509 O\n0.430887 0.430887 0.430887 O\n0.249224 0.249224 0.979509 O\n0.249224 0.979509 0.522043 O\n0.750000 0.750000 0.750000 O\n0.430887 0.707338 0.430887 O\n0.430887 0.430887 0.707338 O\n0.707338 0.430887 0.430887 O\n0.750782 0.476376 0.022059 O\n0.750782 0.750782 0.476376 O\n0.476376 0.022059 0.750782 O\n0.750782 0.022059 0.750782 O\n0.022059 0.750782 0.476376 O\n0.022059 0.750782 0.750782 O\n0.476376 0.750782 0.750782 O\n0.022059 0.476376 0.750782 O\n0.750782 0.476376 0.750782 O\n0.476376 0.750782 0.022059 O\n0.750782 0.750782 0.022059 O\n0.750782 0.022059 0.476376 O\n0.249224 0.522043 0.979509 O\n0.249224 0.249224 0.522043 O\n0.522043 0.979509 0.249224 O\n0.249224 0.979509 0.249224 O\n0.979509 0.249224 0.522043 O\n",
"nsites": 58,
"nelements": 3,
"elements": [
"Ca",
"Be",
"O"
],
"chemical_system": "Be-Ca-O",
"density": 2.608870434415032,
"density_atomic": 0.08298113177493732,
"volume": 698.9540725632481,
"volume_molar": 7.2572410512950585,
"formula_full": "Ca12 Be17 O29",
"formula_reduced": "Ca12Be17O29",
"formula_anonymous": "A12B17C29",
"energy": -415.61001814,
"energy_per_atom": -7.165689967931035,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -395.68701814,
"band_gap": 3.6699,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001824,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:21.179000Z",
"spacegroup": 216
},
{
"id": "mp-5069",
"created_at": "2022-09-04T14:47:45.908892Z",
"structure_string": "La1 Mn2 Si2\n1.0\n-2.008766 2.008766 5.299100\n2.008766 -2.008766 5.299100\n2.008766 2.008766 -5.299100\nLa Mn Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 La\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750000 0.500000 Mn\n0.628888 0.628888 0.000000 Si\n0.371112 0.371112 0.000000 Si\n",
"nsites": 5,
"nelements": 3,
"elements": [
"La",
"Mn",
"Si"
],
"chemical_system": "La-Mn-Si",
"density": 5.920529868919348,
"density_atomic": 0.05845870626030819,
"volume": 85.53045935939329,
"volume_molar": 10.301529310594516,
"formula_full": "La1 Mn2 Si2",
"formula_reduced": "La(MnSi)2",
"formula_anonymous": "AB2C2",
"energy": -36.70528078,
"energy_per_atom": -7.3410561560000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.84728078,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.5085973,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:20.875000Z",
"spacegroup": 139
},
{
"id": "mp-542850",
"created_at": "2022-09-04T14:47:45.493095Z",
"structure_string": "Na16 Ru8 O32\n1.0\n7.130482 0.000000 0.000000\n0.000000 10.843124 0.000000\n0.000000 5.394237 9.650484\nNa Ru O\n16 8 32\ndirect\n0.540523 0.305673 0.588152 Na\n0.040523 0.694327 0.911848 Na\n0.459477 0.694327 0.411848 Na\n0.959477 0.305673 0.088152 Na\n0.431776 0.350487 0.085099 Na\n0.931776 0.649513 0.414901 Na\n0.568224 0.649513 0.914901 Na\n0.068224 0.350487 0.585099 Na\n0.487033 0.190486 0.911980 Na\n0.987033 0.809514 0.588020 Na\n0.512967 0.809514 0.088020 Na\n0.012967 0.190486 0.411980 Na\n0.997840 0.153164 0.901012 Na\n0.497840 0.846836 0.598988 Na\n0.002160 0.846836 0.098988 Na\n0.502160 0.153164 0.401012 Na\n0.755429 0.500307 0.749227 Ru\n0.255429 0.499693 0.750773 Ru\n0.244571 0.499693 0.250773 Ru\n0.744571 0.500307 0.249227 Ru\n0.770352 0.000848 0.751795 Ru\n0.270352 0.999152 0.748205 Ru\n0.229648 0.999152 0.248205 Ru\n0.729648 0.000848 0.251795 Ru\n0.856380 0.163696 0.612861 O\n0.356380 0.836304 0.887139 O\n0.143620 0.836304 0.387139 O\n0.643620 0.163696 0.112861 O\n0.352066 0.481597 0.611263 O\n0.852066 0.518403 0.888737 O\n0.647934 0.518403 0.388737 O\n0.147934 0.481597 0.111263 O\n0.747036 0.329095 0.759865 O\n0.247036 0.670905 0.740135 O\n0.252964 0.670905 0.240135 O\n0.752964 0.329095 0.259866 O\n0.679698 0.007405 0.899204 O\n0.179698 0.992595 0.600796 O\n0.320302 0.992595 0.100796 O\n0.820302 0.007405 0.399204 O\n0.273223 0.164139 0.752093 O\n0.773223 0.835861 0.747907 O\n0.726777 0.835861 0.247907 O\n0.226777 0.164139 0.252093 O\n0.317583 0.340636 0.402957 O\n0.817583 0.659364 0.097043 O\n0.682417 0.659364 0.597043 O\n0.182417 0.340636 0.902957 O\n0.991740 0.468566 0.346987 O\n0.491740 0.531434 0.153013 O\n0.008260 0.531434 0.653013 O\n0.508260 0.468566 0.846987 O\n0.521485 0.048486 0.648915 O\n0.021485 0.951514 0.851085 O\n0.478515 0.951514 0.351085 O\n0.978515 0.048486 0.148915 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Na",
"Ru",
"O"
],
"chemical_system": "Na-O-Ru",
"density": 3.757475395568758,
"density_atomic": 0.07505257890533731,
"volume": 746.143581163706,
"volume_molar": 8.023895844532717,
"formula_full": "Na16 Ru8 O32",
"formula_reduced": "Na2RuO4",
"formula_anonymous": "AB2C4",
"energy": -347.62949047,
"energy_per_atom": -6.207669472678572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -325.64549047,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0028969,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:20.299000Z",
"spacegroup": 14
},
{
"id": "mp-29292",
"created_at": "2022-09-04T14:47:45.581003Z",
"structure_string": "B80 H104\n1.0\n-6.064986 6.064986 11.886938\n6.064986 -6.064986 11.886938\n6.064986 6.064986 -11.886938\nB H\n80 104\ndirect\n0.576163 0.935240 0.867953 B\n0.067287 0.708209 0.132047 B\n0.458209 0.826163 0.140922 B\n0.685240 0.317287 0.859078 B\n0.958209 0.817287 0.632047 B\n0.567287 0.435240 0.359078 B\n0.076163 0.208209 0.640922 B\n0.185240 0.326163 0.367953 B\n0.632877 0.869056 0.959559 B\n0.909497 0.673317 0.040441 B\n0.423317 0.882876 0.263820 B\n0.619056 0.159497 0.736180 B\n0.923317 0.659497 0.540441 B\n0.409497 0.369056 0.236180 B\n0.132877 0.173317 0.763820 B\n0.119056 0.382876 0.459559 B\n0.528632 0.724735 0.812837 B\n0.911899 0.715795 0.187163 B\n0.465795 0.778632 0.303896 B\n0.474735 0.161899 0.696104 B\n0.965795 0.661899 0.687163 B\n0.411899 0.224735 0.196104 B\n0.028632 0.215795 0.803896 B\n0.974735 0.278632 0.312837 B\n0.350068 0.726051 0.693798 B\n0.032253 0.656270 0.306202 B\n0.406270 0.600068 0.124017 B\n0.476051 0.282253 0.875983 B\n0.906270 0.782253 0.806202 B\n0.532253 0.226051 0.375983 B\n0.850068 0.156270 0.624017 B\n0.976051 0.100068 0.193798 B\n0.310686 0.872198 0.746032 B\n0.126166 0.564654 0.253968 B\n0.314654 0.560686 0.938488 B\n0.622198 0.376166 0.061512 B\n0.814654 0.876166 0.753968 B\n0.626166 0.372198 0.561512 B\n0.810686 0.064654 0.438488 B\n0.122198 0.060686 0.246032 B\n0.398861 0.936600 0.750302 B\n0.186297 0.648559 0.249698 B\n0.398559 0.648861 0.962262 B\n0.686600 0.436297 0.037738 B\n0.898559 0.936297 0.749698 B\n0.686297 0.436600 0.537738 B\n0.898861 0.148559 0.462262 B\n0.186600 0.148861 0.250302 B\n0.587546 0.776146 0.775239 B\n0.000907 0.812306 0.224761 B\n0.562306 0.837546 0.311399 B\n0.526146 0.250907 0.688601 B\n0.062306 0.750907 0.724761 B\n0.500907 0.276146 0.188601 B\n0.087546 0.312306 0.811399 B\n0.026146 0.337546 0.275239 B\n0.433556 0.690971 0.631875 B\n0.059096 0.801681 0.368125 B\n0.551681 0.683556 0.242584 B\n0.440971 0.309096 0.757416 B\n0.051681 0.809096 0.868125 B\n0.559096 0.190971 0.257416 B\n0.933556 0.301681 0.742584 B\n0.940971 0.183556 0.131875 B\n0.315052 0.777929 0.592806 B\n0.185124 0.722246 0.407194 B\n0.472246 0.565052 0.037122 B\n0.527929 0.435124 0.962878 B\n0.972246 0.935124 0.907194 B\n0.685124 0.277929 0.462878 B\n0.815052 0.222246 0.537122 B\n0.027929 0.065052 0.092806 B\n0.463559 0.822690 0.666044 B\n0.156645 0.797514 0.333956 B\n0.547514 0.713559 0.140869 B\n0.572690 0.406645 0.859131 B\n0.047514 0.906645 0.833956 B\n0.656645 0.322690 0.359131 B\n0.963559 0.297514 0.640869 B\n0.072690 0.213559 0.166044 B\n0.586861 0.971522 0.985291 H\n0.986231 0.601570 0.014709 H\n0.351570 0.836861 0.115339 H\n0.721522 0.236231 0.884661 H\n0.851570 0.736231 0.514709 H\n0.486231 0.471522 0.384661 H\n0.086861 0.101570 0.615339 H\n0.221522 0.336861 0.485291 H\n0.552969 0.826115 0.946315 H\n0.879800 0.606654 0.053685 H\n0.356654 0.802969 0.226854 H\n0.576115 0.129800 0.773146 H\n0.856654 0.629800 0.553685 H\n0.379800 0.326115 0.273146 H\n0.052969 0.106654 0.726854 H\n0.076115 0.302969 0.446315 H\n0.368338 0.827071 0.823275 H\n0.003795 0.545063 0.176725 H\n0.295063 0.618338 0.041267 H\n0.577071 0.253795 0.958733 H\n0.795063 0.753795 0.676725 H\n0.503795 0.327071 0.458733 H\n0.868338 0.045063 0.541267 H\n0.077071 0.118338 0.323275 H\n0.403056 0.972137 0.862772 H\n0.109364 0.540284 0.137228 H\n0.290284 0.653056 0.930920 H\n0.722137 0.359364 0.069080 H\n0.790284 0.859364 0.637228 H\n0.609364 0.472137 0.569080 H\n0.903056 0.040284 0.430920 H\n0.222137 0.153056 0.362772 H\n0.643207 0.016506 0.925391 H\n0.091116 0.717816 0.074609 H\n0.467816 0.893207 0.126701 H\n0.766506 0.341116 0.873299 H\n0.967816 0.841116 0.574609 H\n0.591116 0.516506 0.373299 H\n0.143207 0.217816 0.626701 H\n0.266506 0.393207 0.425391 H\n0.731778 0.901243 0.080255 H\n0.820987 0.651522 0.919745 H\n0.401522 0.981778 0.330535 H\n0.651243 0.070987 0.669465 H\n0.901522 0.570987 0.419745 H\n0.661941 0.733275 0.754903 H\n0.320987 0.401243 0.169465 H\n0.151243 0.481778 0.580255 H\n0.559526 0.647482 0.828515 H\n0.818967 0.731011 0.171485 H\n0.481011 0.809526 0.412044 H\n0.397482 0.068967 0.587956 H\n0.981011 0.568967 0.671485 H\n0.318967 0.147482 0.087956 H\n0.059526 0.231011 0.912044 H\n0.897482 0.309526 0.328515 H\n0.285198 0.649703 0.646425 H\n0.003278 0.638773 0.353575 H\n0.388773 0.535198 0.135495 H\n0.399703 0.253278 0.864505 H\n0.888773 0.753278 0.853575 H\n0.503278 0.149703 0.364505 H\n0.785198 0.138773 0.635495 H\n0.899703 0.035198 0.146425 H\n0.226747 0.908251 0.748490 H\n0.159761 0.478257 0.251510 H\n0.228257 0.476747 0.818495 H\n0.658251 0.409761 0.181505 H\n0.728257 0.909761 0.751510 H\n0.659761 0.408251 0.681505 H\n0.726747 0.978257 0.318495 H\n0.158251 0.976747 0.248490 H\n0.369370 0.019114 0.744136 H\n0.274978 0.625233 0.255864 H\n0.375233 0.619370 0.850256 H\n0.769114 0.524978 0.149744 H\n0.875233 0.024978 0.755864 H\n0.774978 0.519114 0.649744 H\n0.869370 0.125233 0.350256 H\n0.269114 0.119370 0.244136 H\n0.076855 0.217373 0.089814 H\n0.967373 0.377558 0.640517 H\n0.737041 0.326855 0.359483 H\n0.127558 0.987041 0.910186 H\n0.576855 0.487041 0.859483 H\n0.627558 0.717373 0.140517 H\n0.237041 0.877558 0.410186 H\n0.467373 0.826855 0.589814 H\n0.833605 0.161611 0.026141 H\n0.911611 0.385471 0.828007 H\n0.557464 0.083605 0.171993 H\n0.135471 0.807464 0.973859 H\n0.333605 0.307464 0.671993 H\n0.635471 0.661611 0.328007 H\n0.057464 0.885471 0.473859 H\n0.411611 0.583605 0.526141 H\n0.983275 0.411941 0.254903 H\n0.161941 0.407038 0.928666 H\n0.478372 0.233275 0.071334 H\n0.157038 0.728372 0.745097 H\n0.483275 0.228372 0.571334 H\n0.657038 0.911941 0.428666 H\n0.978372 0.907038 0.245097 H\n0.231778 0.151522 0.830535 H\n",
"nsites": 184,
"nelements": 2,
"elements": [
"B",
"H"
],
"chemical_system": "B-H",
"density": 0.9206604319943807,
"density_atomic": 0.10520302526211021,
"volume": 1748.999133262275,
"volume_molar": 5.7243037878388146,
"formula_full": "B80 H104",
"formula_reduced": "B10H13",
"formula_anonymous": "A10B13",
"energy": -920.80085416,
"energy_per_atom": -5.004352468260869,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -902.18485416,
"band_gap": 3.3318000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.11e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:20.797000Z",
"spacegroup": 110
},
{
"id": "mp-699501",
"created_at": "2022-09-04T14:47:45.829182Z",
"structure_string": "Ba20 H40 O40\n1.0\n11.120170 0.000000 0.000000\n0.000000 7.220721 0.000000\n0.000000 6.927214 16.747259\nBa H O\n20 40 40\ndirect\n0.822469 0.186956 0.747020 Ba\n0.677531 0.186956 0.247020 Ba\n0.177531 0.813044 0.252980 Ba\n0.322469 0.813044 0.752980 Ba\n0.976359 0.535253 0.876088 Ba\n0.523641 0.535253 0.376088 Ba\n0.023641 0.464747 0.123912 Ba\n0.476359 0.464747 0.623912 Ba\n0.520462 0.794367 0.124938 Ba\n0.979538 0.794367 0.624938 Ba\n0.479538 0.205633 0.875062 Ba\n0.020462 0.205633 0.375062 Ba\n0.830072 0.941526 0.988525 Ba\n0.669928 0.941526 0.488525 Ba\n0.169928 0.058474 0.011475 Ba\n0.330072 0.058474 0.511475 Ba\n0.669261 0.423298 0.008429 Ba\n0.830739 0.423298 0.508429 Ba\n0.330739 0.576702 0.991571 Ba\n0.169261 0.576702 0.491571 Ba\n0.561023 0.030419 0.727298 H\n0.938977 0.030419 0.227298 H\n0.438977 0.969581 0.272702 H\n0.061023 0.969581 0.772702 H\n0.787723 0.683126 0.753969 H\n0.712277 0.683126 0.253969 H\n0.212277 0.316874 0.246031 H\n0.287723 0.316874 0.746031 H\n0.079531 0.210874 0.830985 H\n0.420469 0.210874 0.330985 H\n0.920469 0.789126 0.169015 H\n0.579531 0.789126 0.669015 H\n0.431026 0.347640 0.165804 H\n0.068974 0.347640 0.665804 H\n0.568974 0.652360 0.834196 H\n0.931026 0.652360 0.334196 H\n0.706855 0.821201 0.859552 H\n0.793145 0.821201 0.359552 H\n0.293145 0.178799 0.140448 H\n0.206855 0.178799 0.640448 H\n0.790557 0.015644 0.137878 H\n0.709443 0.015644 0.637878 H\n0.209443 0.984356 0.862122 H\n0.290557 0.984356 0.362122 H\n0.740402 0.390919 0.844970 H\n0.759598 0.390919 0.344970 H\n0.259598 0.609081 0.155030 H\n0.240402 0.609081 0.655030 H\n0.757267 0.585212 0.152640 H\n0.742733 0.585212 0.652640 H\n0.242733 0.414788 0.847360 H\n0.257267 0.414788 0.347360 H\n0.547404 0.791130 0.926102 H\n0.952596 0.791130 0.426102 H\n0.452596 0.208870 0.073898 H\n0.047404 0.208870 0.573898 H\n0.947291 0.150469 0.072589 H\n0.552709 0.150469 0.572589 H\n0.052709 0.849531 0.927411 H\n0.447291 0.849531 0.427411 H\n0.575973 0.131227 0.749442 O\n0.924027 0.131227 0.249442 O\n0.424027 0.868773 0.250558 O\n0.075973 0.868773 0.750558 O\n0.822144 0.563397 0.749888 O\n0.677856 0.563397 0.249888 O\n0.177856 0.436603 0.250112 O\n0.322144 0.436603 0.750112 O\n0.008599 0.145019 0.861232 O\n0.491401 0.145019 0.361232 O\n0.991401 0.854981 0.138768 O\n0.508599 0.854981 0.638768 O\n0.501786 0.396445 0.132332 O\n0.998214 0.396445 0.632332 O\n0.498214 0.603555 0.867668 O\n0.001786 0.603555 0.367668 O\n0.790755 0.785485 0.873239 O\n0.709245 0.785485 0.373239 O\n0.209245 0.214515 0.126761 O\n0.290755 0.214515 0.626761 O\n0.707758 0.044559 0.119300 O\n0.792242 0.044559 0.619300 O\n0.292242 0.955441 0.880700 O\n0.207758 0.955441 0.380700 O\n0.721671 0.268700 0.892123 O\n0.778329 0.268700 0.392123 O\n0.278329 0.731300 0.107877 O\n0.221671 0.731300 0.607877 O\n0.783943 0.560597 0.105236 O\n0.716057 0.560597 0.605236 O\n0.216057 0.439403 0.894764 O\n0.283943 0.439403 0.394764 O\n0.558576 0.814767 0.975610 O\n0.941424 0.814767 0.475610 O\n0.441424 0.185233 0.024390 O\n0.058576 0.185233 0.524390 O\n0.947223 0.270518 0.022890 O\n0.552777 0.270518 0.522890 O\n0.052777 0.729482 0.977110 O\n0.447223 0.729482 0.477110 O\n",
"nsites": 100,
"nelements": 3,
"elements": [
"Ba",
"H",
"O"
],
"chemical_system": "Ba-H-O",
"density": 4.231617318136728,
"density_atomic": 0.07436426192704425,
"volume": 1344.7319640999858,
"volume_molar": 8.098165172281382,
"formula_full": "Ba20 H40 O40",
"formula_reduced": "Ba(HO)2",
"formula_anonymous": "AB2C2",
"energy": -576.58778469,
"energy_per_atom": -5.7658778469000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -549.10778469,
"band_gap": 3.7544,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002823,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:24.066000Z",
"spacegroup": 14
},
{
"id": "mp-1203197",
"created_at": "2022-09-04T14:47:45.620763Z",
"structure_string": "Fe6 H42 C18 N6 O36\n1.0\n6.415772 -11.112443 0.000000\n6.415772 11.112443 0.000000\n0.000000 0.000000 8.441413\nFe H C N O\n6 42 18 6 36\ndirect\n0.004637 0.335563 0.086593 Fe\n0.330926 0.995363 0.086593 Fe\n0.664437 0.669074 0.086593 Fe\n0.995363 0.664437 0.586593 Fe\n0.669074 0.004637 0.586593 Fe\n0.335563 0.330926 0.586593 Fe\n0.131864 0.279623 0.819536 H\n0.147760 0.868136 0.819536 H\n0.720377 0.852240 0.819536 H\n0.868136 0.720377 0.319536 H\n0.852240 0.131864 0.319536 H\n0.279623 0.147760 0.319536 H\n0.051551 0.507539 0.802867 H\n0.455988 0.948449 0.802867 H\n0.492461 0.544012 0.802867 H\n0.948449 0.492461 0.302867 H\n0.544012 0.051551 0.302867 H\n0.507539 0.455988 0.302867 H\n0.786253 0.169130 0.881720 H\n0.382876 0.213747 0.881720 H\n0.830870 0.617124 0.881720 H\n0.213747 0.830870 0.381720 H\n0.617124 0.786253 0.381720 H\n0.169130 0.382876 0.381720 H\n0.272721 0.579511 0.002245 H\n0.306789 0.727279 0.002245 H\n0.420489 0.693211 0.002245 H\n0.727279 0.420489 0.502245 H\n0.693211 0.272721 0.502245 H\n0.579511 0.306789 0.502245 H\n0.333333 0.666667 0.163226 H\n0.666667 0.333333 0.663226 H\n0.753671 0.359131 0.001241 H\n0.605460 0.246329 0.001241 H\n0.640869 0.394540 0.001241 H\n0.246329 0.640869 0.501241 H\n0.394540 0.753671 0.501241 H\n0.359131 0.605460 0.501241 H\n0.666667 0.333333 0.162386 H\n0.333333 0.666667 0.662386 H\n0.940083 0.027617 0.674944 H\n0.087535 0.059917 0.674944 H\n0.972383 0.912465 0.674944 H\n0.059917 0.972383 0.174944 H\n0.912465 0.940083 0.174944 H\n0.027617 0.087535 0.174944 H\n0.000000 0.000000 0.514089 H\n0.000000 0.000000 0.014089 H\n0.189429 0.378126 0.829296 C\n0.188697 0.810571 0.829296 C\n0.621874 0.811303 0.829296 C\n0.810571 0.621874 0.329296 C\n0.811303 0.189429 0.329296 C\n0.378126 0.188697 0.329296 C\n0.954137 0.470047 0.822764 C\n0.515910 0.045863 0.822764 C\n0.529953 0.484090 0.822764 C\n0.045863 0.529953 0.322764 C\n0.484090 0.954137 0.322764 C\n0.470047 0.515910 0.322764 C\n0.850229 0.137342 0.855675 C\n0.287113 0.149771 0.855675 C\n0.862658 0.712887 0.855675 C\n0.149771 0.862658 0.355675 C\n0.712887 0.850229 0.355675 C\n0.137342 0.287113 0.355675 C\n0.333333 0.666667 0.042072 N\n0.666667 0.333333 0.542072 N\n0.666667 0.333333 0.041098 N\n0.333333 0.666667 0.541098 N\n0.000000 0.000000 0.635358 N\n0.000000 0.000000 0.135358 N\n0.164173 0.429621 0.940094 O\n0.265449 0.835827 0.940094 O\n0.570379 0.734551 0.940094 O\n0.835827 0.570379 0.440094 O\n0.734551 0.164173 0.440094 O\n0.429621 0.265449 0.440094 O\n0.274654 0.431501 0.731384 O\n0.156848 0.725346 0.731384 O\n0.568499 0.843152 0.731384 O\n0.725346 0.568499 0.231384 O\n0.843152 0.274654 0.231384 O\n0.431501 0.156848 0.231384 O\n0.907336 0.398312 0.939641 O\n0.490976 0.092664 0.939641 O\n0.601688 0.509024 0.939641 O\n0.092664 0.601688 0.439641 O\n0.509024 0.907336 0.439641 O\n0.398312 0.490976 0.439641 O\n0.897542 0.501766 0.730326 O\n0.604224 0.102458 0.730326 O\n0.498234 0.395776 0.730326 O\n0.102458 0.498234 0.230326 O\n0.395776 0.897542 0.230326 O\n0.501766 0.604224 0.230326 O\n0.940732 0.171612 0.944708 O\n0.230880 0.059268 0.944708 O\n0.828388 0.769120 0.944708 O\n0.059268 0.828388 0.444708 O\n0.769120 0.940732 0.444708 O\n0.171612 0.230880 0.444708 O\n0.827157 0.068428 0.735888 O\n0.241271 0.172843 0.735888 O\n0.931572 0.758729 0.735888 O\n0.172843 0.931572 0.235888 O\n0.758729 0.827157 0.235888 O\n0.068428 0.241271 0.235888 O\n",
"nsites": 108,
"nelements": 5,
"elements": [
"Fe",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Fe-H-N-O",
"density": 1.72945614555955,
"density_atomic": 0.08972637922873031,
"volume": 1203.6594023780522,
"volume_molar": 6.711672544646397,
"formula_full": "Fe6 H42 C18 N6 O36",
"formula_reduced": "FeH7C3NO6",
"formula_anonymous": "ABC3D6E7",
"energy": -707.1823271999999,
"energy_per_atom": -6.54798451111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -666.7483272,
"band_gap": 3.8934,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0553625,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:23.597000Z",
"spacegroup": 173
},
{
"id": "mp-1072185",
"created_at": "2022-09-04T14:47:45.814510Z",
"structure_string": "Pr2 As2 Se2\n1.0\n4.029334 0.000000 0.000000\n0.000000 4.029334 0.000000\n0.000000 0.000000 9.182237\nPr As Se\n2 2 2\ndirect\n0.500000 0.000000 0.723095 Pr\n0.000000 0.500000 0.276905 Pr\n0.000000 0.000000 0.000000 As\n0.500000 0.500000 0.000000 As\n0.500000 0.000000 0.375355 Se\n0.000000 0.500000 0.624645 Se\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Pr",
"As",
"Se"
],
"chemical_system": "As-Pr-Se",
"density": 6.567131313689933,
"density_atomic": 0.040247250373727846,
"volume": 149.07850708520982,
"volume_molar": 14.962862565963182,
"formula_full": "Pr2 As2 Se2",
"formula_reduced": "PrAsSe",
"formula_anonymous": "ABC",
"energy": -35.34252302,
"energy_per_atom": -5.890420503333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.39852302,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.53e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:20.494000Z",
"spacegroup": 129
},
{
"id": "mp-1196179",
"created_at": "2022-09-04T14:47:45.995645Z",
"structure_string": "Tm16 Cr8 S32\n1.0\n0.000000 0.000000 -7.410917\n0.000000 -12.507790 0.000000\n-12.383987 0.000000 0.000000\nTm Cr S\n16 8 32\ndirect\n0.883693 0.564690 0.126986 Tm\n0.116307 0.064690 0.873014 Tm\n0.883693 0.064690 0.373014 Tm\n0.116307 0.564690 0.626986 Tm\n0.871087 0.734042 0.865904 Tm\n0.128913 0.234042 0.134096 Tm\n0.871087 0.234042 0.634096 Tm\n0.128913 0.734042 0.365904 Tm\n0.382885 0.925133 0.109656 Tm\n0.617115 0.425133 0.890344 Tm\n0.382885 0.425133 0.390344 Tm\n0.617115 0.925133 0.609656 Tm\n0.369988 0.729610 0.866387 Tm\n0.630012 0.229610 0.133613 Tm\n0.369988 0.229610 0.633613 Tm\n0.630012 0.729610 0.366387 Tm\n0.874190 0.930751 0.108310 Cr\n0.125810 0.430751 0.891690 Cr\n0.874190 0.430751 0.391690 Cr\n0.125810 0.930751 0.608310 Cr\n0.381673 0.561775 0.124315 Cr\n0.618327 0.061775 0.875685 Cr\n0.381673 0.061775 0.375685 Cr\n0.618327 0.561775 0.624315 Cr\n0.622567 0.878798 0.953433 S\n0.377433 0.378798 0.046567 S\n0.622567 0.378798 0.546567 S\n0.377433 0.878798 0.453433 S\n0.620209 0.617298 0.988492 S\n0.379791 0.117298 0.011508 S\n0.620209 0.117298 0.511508 S\n0.379791 0.617298 0.488492 S\n0.878481 0.761235 0.211172 S\n0.121519 0.261235 0.788828 S\n0.878481 0.261235 0.288828 S\n0.121519 0.761235 0.711172 S\n0.858364 0.512631 0.760263 S\n0.141636 0.012631 0.239737 S\n0.858364 0.012631 0.739737 S\n0.141636 0.512631 0.260263 S\n0.116306 0.869743 0.971808 S\n0.883694 0.369743 0.028192 S\n0.116306 0.369743 0.528192 S\n0.883694 0.869743 0.471808 S\n0.124574 0.606702 0.973690 S\n0.875426 0.106702 0.026310 S\n0.124574 0.106702 0.526310 S\n0.875426 0.606702 0.473690 S\n0.380253 0.736954 0.209955 S\n0.619747 0.236954 0.790045 S\n0.380253 0.236954 0.290045 S\n0.619747 0.736954 0.709955 S\n0.364056 0.513637 0.770384 S\n0.635944 0.013637 0.229616 S\n0.364056 0.013637 0.729616 S\n0.635944 0.513637 0.270384 S\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Tm",
"Cr",
"S"
],
"chemical_system": "Cr-S-Tm",
"density": 5.995980506051134,
"density_atomic": 0.04878373065589336,
"volume": 1147.923687817321,
"volume_molar": 12.344567910311081,
"formula_full": "Tm16 Cr8 S32",
"formula_reduced": "Tm2CrS4",
"formula_anonymous": "AB2C4",
"energy": -386.19496322,
"energy_per_atom": -6.896338628928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -370.09896322,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.7501187,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:18.927000Z",
"spacegroup": 29
}
]
}