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=nelements&page=12138",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nelements&page=12136",
"results": [
{
"id": "mp-770772",
"created_at": "2022-09-04T14:44:24.188232Z",
"structure_string": "Na2 Li4 Fe2 P2 C2 O14\n1.0\n0.228709 0.001617 5.100495\n8.594690 0.000816 0.423091\n0.000656 6.617664 0.001829\nNa Li Fe P C O\n2 4 2 2 2 14\ndirect\n0.266327 0.260875 0.007458 Na\n0.734098 0.739240 0.507295 Na\n0.783228 0.103230 0.262318 Li\n0.216645 0.896763 0.762260 Li\n0.267946 0.278483 0.478857 Li\n0.732289 0.721262 0.978081 Li\n0.211335 0.662744 0.241588 Fe\n0.788571 0.337128 0.741524 Fe\n0.725191 0.410377 0.246416 P\n0.274962 0.589701 0.746478 P\n0.688872 0.041284 0.756567 C\n0.310882 0.958708 0.256652 C\n0.388500 0.096751 0.279094 O\n0.611455 0.903200 0.779068 O\n0.935938 0.066225 0.758860 O\n0.063818 0.933930 0.258831 O\n0.514505 0.161228 0.730193 O\n0.484993 0.838660 0.230322 O\n0.792115 0.303236 0.059529 O\n0.208233 0.696814 0.559633 O\n0.846297 0.311255 0.427566 O\n0.153504 0.688755 0.927585 O\n0.420554 0.436640 0.272962 O\n0.579620 0.563431 0.772800 O\n0.161311 0.430552 0.729167 O\n0.838812 0.569530 0.228899 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.841923521976115,
"density_atomic": 0.08982264508686026,
"volume": 289.45930032295854,
"volume_molar": 6.704479426292192,
"formula_full": "Na2 Li4 Fe2 P2 C2 O14",
"formula_reduced": "NaLi2FePCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -186.17558484,
"energy_per_atom": -7.160599416923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.04558484,
"band_gap": 3.6412,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.048000Z",
"spacegroup": 4
},
{
"id": "mp-759846",
"created_at": "2022-09-04T14:44:24.803474Z",
"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n6.085004 0.000000 0.000000\n0.000000 10.472672 0.000000\n0.000000 0.000000 14.293199\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.748785 0.248970 0.000685 Li\n0.751013 0.251156 0.333050 Li\n0.749404 0.249516 0.666488 Li\n0.251215 0.248970 0.000685 Li\n0.248987 0.251156 0.333050 Li\n0.250596 0.249516 0.666488 Li\n0.750596 0.750484 0.166488 Li\n0.751215 0.751030 0.500685 Li\n0.748987 0.748844 0.833050 Li\n0.249404 0.750484 0.166488 Li\n0.248785 0.751030 0.500685 Li\n0.251013 0.748844 0.833050 Li\n0.500000 0.468368 0.493840 Mn\n0.000000 0.531632 0.993840 Mn\n0.500000 0.969316 0.340291 Mn\n0.000000 0.030684 0.840291 Mn\n0.500000 0.469906 0.825180 Fe\n0.000000 0.530094 0.325180 Fe\n0.500000 0.968079 0.674182 Fe\n0.000000 0.031921 0.174182 Fe\n0.500000 0.470566 0.158888 Co\n0.000000 0.529434 0.658888 Co\n0.500000 0.971560 0.006984 Co\n0.000000 0.028440 0.506984 Co\n0.000000 0.343490 0.140814 P\n0.000000 0.343782 0.471903 P\n0.000000 0.345607 0.805217 P\n0.500000 0.654393 0.305217 P\n0.500000 0.656510 0.640814 P\n0.500000 0.656218 0.971903 P\n0.000000 0.846109 0.028169 P\n0.000000 0.844297 0.361680 P\n0.000000 0.842803 0.692528 P\n0.500000 0.157197 0.192528 P\n0.500000 0.153891 0.528169 P\n0.500000 0.155703 0.861680 P\n0.500000 0.294633 0.233553 O\n0.500000 0.291161 0.570589 O\n0.500000 0.294522 0.901046 O\n0.000000 0.346431 0.247946 O\n0.000000 0.350990 0.579602 O\n0.000000 0.346430 0.912537 O\n0.795398 0.413826 0.096827 O\n0.797999 0.413625 0.426246 O\n0.797779 0.417687 0.761222 O\n0.204602 0.413826 0.096827 O\n0.202001 0.413625 0.426246 O\n0.202221 0.417687 0.761222 O\n0.297779 0.582313 0.261222 O\n0.295398 0.586174 0.596827 O\n0.297999 0.586375 0.926246 O\n0.702221 0.582313 0.261222 O\n0.704602 0.586174 0.596827 O\n0.702001 0.586375 0.926246 O\n0.500000 0.649010 0.079602 O\n0.500000 0.653570 0.412537 O\n0.500000 0.653569 0.747946 O\n0.000000 0.708839 0.070589 O\n0.000000 0.705478 0.401046 O\n0.000000 0.705367 0.733553 O\n0.500000 0.790981 0.262852 O\n0.500000 0.793412 0.598602 O\n0.500000 0.794794 0.933218 O\n0.000000 0.848801 0.254130 O\n0.000000 0.847615 0.584970 O\n0.000000 0.846370 0.920720 O\n0.795898 0.916571 0.071714 O\n0.798496 0.914393 0.407202 O\n0.797045 0.913605 0.736847 O\n0.204102 0.916571 0.071714 O\n0.201504 0.914393 0.407202 O\n0.202955 0.913605 0.736847 O\n0.297045 0.086395 0.236847 O\n0.295898 0.083429 0.571714 O\n0.298496 0.085607 0.907202 O\n0.702955 0.086395 0.236847 O\n0.704102 0.083429 0.571714 O\n0.701504 0.085607 0.907202 O\n0.500000 0.152385 0.084970 O\n0.500000 0.153630 0.420720 O\n0.500000 0.151199 0.754130 O\n0.000000 0.206588 0.098602 O\n0.000000 0.205206 0.433218 O\n0.000000 0.209019 0.762852 O\n",
"nsites": 84,
"nelements": 6,
"elements": [
"Li",
"Mn",
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-Li-Mn-O-P",
"density": 3.4671223568509872,
"density_atomic": 0.09222135009706867,
"volume": 910.8519872197145,
"volume_molar": 6.530093903051002,
"formula_full": "Li12 Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "Li3MnFeCo(PO4)3",
"formula_anonymous": "ABCD3E3F12",
"energy": -632.5592424,
"energy_per_atom": -7.530467171428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -577.3352424,
"band_gap": 1.8256,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 48.0003947,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.480000Z",
"spacegroup": 31
},
{
"id": "mp-1221546",
"created_at": "2022-09-04T14:44:19.859611Z",
"structure_string": "Na16 Al12 Si12 I3 Cl1 O48\n1.0\n9.081752 0.000000 0.000000\n0.000000 9.081790 0.000000\n0.000000 0.000000 18.163431\nNa Al Si I Cl O\n16 12 12 3 1 48\ndirect\n0.304097 0.695903 0.152052 Na\n0.304112 0.695888 0.652054 Na\n0.695903 0.304097 0.152052 Na\n0.695888 0.304112 0.652054 Na\n0.304112 0.304112 0.347946 Na\n0.304097 0.304097 0.847948 Na\n0.695888 0.695888 0.347946 Na\n0.695903 0.695903 0.847948 Na\n0.804063 0.804062 0.097971 Na\n0.809265 0.809258 0.595378 Na\n0.190735 0.809258 0.404622 Na\n0.195937 0.804062 0.902029 Na\n0.809265 0.190742 0.404622 Na\n0.804063 0.195938 0.902029 Na\n0.195937 0.195938 0.097971 Na\n0.190735 0.190742 0.595378 Na\n0.500000 0.000000 0.125017 Al\n0.500000 0.000000 0.625021 Al\n0.000050 0.749954 0.250027 Al\n0.999950 0.749954 0.749973 Al\n0.250003 0.500000 0.000000 Al\n0.250073 0.500000 0.500000 Al\n0.999950 0.250046 0.250027 Al\n0.000050 0.250046 0.749973 Al\n0.749997 0.500000 0.000000 Al\n0.749927 0.500000 0.500000 Al\n0.500000 0.000000 0.374979 Al\n0.500000 0.000000 0.874983 Al\n0.000000 0.500000 0.124995 Si\n0.000000 0.500000 0.624914 Si\n0.500000 0.749988 0.000000 Si\n0.500000 0.750149 0.500000 Si\n0.249931 0.999874 0.250075 Si\n0.249931 0.000126 0.749925 Si\n0.500000 0.250012 0.000000 Si\n0.500000 0.249851 0.500000 Si\n0.750069 0.000126 0.250075 Si\n0.750069 0.999874 0.749925 Si\n0.000000 0.500000 0.375086 Si\n0.000000 0.500000 0.875005 Si\n0.500000 0.500000 0.249976 I\n0.500000 0.500000 0.750024 I\n0.000000 0.000000 0.000000 I\n0.000000 0.000000 0.500000 Cl\n0.348814 0.947482 0.179158 O\n0.348657 0.947435 0.679115 O\n0.052497 0.641668 0.174395 O\n0.052590 0.641793 0.674344 O\n0.358316 0.651207 0.026246 O\n0.358227 0.651317 0.526298 O\n0.651186 0.052518 0.179158 O\n0.651343 0.052565 0.679115 O\n0.947503 0.358332 0.174395 O\n0.947410 0.358207 0.674344 O\n0.641684 0.348793 0.026246 O\n0.641773 0.348683 0.526298 O\n0.348657 0.052565 0.320885 O\n0.348814 0.052518 0.820842 O\n0.052590 0.358207 0.325656 O\n0.052497 0.358332 0.825605 O\n0.358227 0.348683 0.473702 O\n0.358316 0.348793 0.973754 O\n0.651343 0.947435 0.320885 O\n0.651186 0.947482 0.820842 O\n0.947410 0.641793 0.325656 O\n0.947503 0.641668 0.825605 O\n0.641773 0.651317 0.473702 O\n0.641684 0.651207 0.973754 O\n0.848835 0.858300 0.223767 O\n0.848930 0.858477 0.723541 O\n0.552495 0.848814 0.070843 O\n0.552896 0.848953 0.570770 O\n0.858304 0.552501 0.075589 O\n0.858461 0.552890 0.575524 O\n0.151070 0.858477 0.276459 O\n0.151165 0.858300 0.776233 O\n0.447104 0.848953 0.429230 O\n0.447505 0.848814 0.929157 O\n0.141539 0.552890 0.424476 O\n0.141696 0.552501 0.924411 O\n0.848930 0.141523 0.276459 O\n0.848835 0.141700 0.776233 O\n0.552896 0.151047 0.429230 O\n0.552495 0.151186 0.929157 O\n0.858461 0.447110 0.424476 O\n0.858304 0.447499 0.924411 O\n0.151165 0.141700 0.223767 O\n0.151070 0.141523 0.723541 O\n0.447505 0.151186 0.070843 O\n0.447104 0.151047 0.570770 O\n0.141696 0.447499 0.075589 O\n0.141539 0.447110 0.575524 O\n",
"nsites": 92,
"nelements": 6,
"elements": [
"Na",
"Al",
"Si",
"I",
"Cl",
"O"
],
"chemical_system": "Al-Cl-I-Na-O-Si",
"density": 2.452720354686352,
"density_atomic": 0.061411378384627104,
"volume": 1498.0937152035988,
"volume_molar": 9.80622959198633,
"formula_full": "Na16 Al12 Si12 I3 Cl1 O48",
"formula_reduced": "Na16Al12Si12I3ClO48",
"formula_anonymous": "AB3C12D12E16F48",
"energy": -655.10928042,
"energy_per_atom": -7.120753048043478,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -620.38228042,
"band_gap": 4.234999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.044118,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.505000Z",
"spacegroup": 16
},
{
"id": "mp-1233327",
"created_at": "2022-09-04T14:44:24.369727Z",
"structure_string": "Rb1 Mg1 Cu2 H3 S2 O10\n1.0\n-4.178674 -2.452789 2.506617\n5.190016 -3.859384 -2.624802\n4.578755 -3.691251 6.158541\nRb Mg Cu H S O\n1 1 2 3 2 10\ndirect\n0.537555 0.006039 0.527990 Rb\n0.421227 0.631832 0.264506 Mg\n0.028736 0.537479 0.990694 Cu\n0.341927 0.011210 0.947351 Cu\n0.752765 0.582178 0.774647 H\n0.151358 0.289914 0.169678 H\n0.556160 0.524099 0.966425 H\n0.091924 0.260793 0.712235 S\n0.940913 0.759139 0.331593 S\n0.766650 0.059242 0.827527 O\n0.223949 0.468734 0.754389 O\n0.261850 0.865537 0.213043 O\n0.718184 0.522175 0.332665 O\n0.714339 0.512053 0.905228 O\n0.273513 0.475761 0.112546 O\n0.266325 0.144815 0.732418 O\n0.854704 0.935893 0.241889 O\n0.119949 0.362714 0.515828 O\n0.946144 0.734168 0.508349 O\n",
"nsites": 19,
"nelements": 6,
"elements": [
"Rb",
"Mg",
"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-Mg-O-Rb-S",
"density": 3.158395360093856,
"density_atomic": 0.07788273676155466,
"volume": 243.95650165928672,
"volume_molar": 7.732317854259991,
"formula_full": "Rb1 Mg1 Cu2 H3 S2 O10",
"formula_reduced": "RbMgCu2H3(SO5)2",
"formula_anonymous": "ABC2D2E3F10",
"energy": -111.10977024,
"energy_per_atom": -5.847882644210526,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.23977024,
"band_gap": 1.9152,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.613000Z",
"spacegroup": 1
},
{
"id": "mp-772514",
"created_at": "2022-09-04T14:44:27.565469Z",
"structure_string": "Na10 Li2 Fe4 P4 C4 O28\n1.0\n6.607648 0.000000 0.000000\n0.000000 8.987391 0.000000\n0.000000 0.192701 10.383852\nNa Li Fe P C O\n10 2 4 4 4 28\ndirect\n0.249994 0.082500 0.629380 Na\n0.252208 0.083293 0.131049 Na\n0.001952 0.259737 0.374714 Na\n0.000582 0.261050 0.874643 Na\n0.498730 0.260820 0.874496 Na\n0.501952 0.740263 0.625286 Na\n0.500582 0.738950 0.125357 Na\n0.998730 0.739180 0.125504 Na\n0.749994 0.917500 0.370620 Na\n0.752208 0.916707 0.868951 Na\n0.495859 0.269877 0.372062 Li\n0.995859 0.730123 0.627938 Li\n0.749335 0.355301 0.641301 Fe\n0.748006 0.354713 0.144069 Fe\n0.249335 0.644699 0.358699 Fe\n0.248006 0.645287 0.855931 Fe\n0.249046 0.414780 0.598137 P\n0.249263 0.413617 0.101621 P\n0.749046 0.585220 0.401863 P\n0.749263 0.586383 0.898379 P\n0.753752 0.056481 0.614910 C\n0.749342 0.059933 0.116486 C\n0.253752 0.943519 0.385090 C\n0.249342 0.940067 0.883514 C\n0.268012 0.087410 0.391664 O\n0.249823 0.083505 0.891191 O\n0.749588 0.120395 0.726645 O\n0.749122 0.122854 0.228475 O\n0.743387 0.139378 0.510857 O\n0.748959 0.143122 0.012513 O\n0.061618 0.317893 0.637694 O\n0.436905 0.324753 0.646818 O\n0.060576 0.318986 0.142475 O\n0.436070 0.318210 0.145365 O\n0.261427 0.428073 0.447981 O\n0.736155 0.428340 0.343374 O\n0.250733 0.433265 0.951994 O\n0.749560 0.432846 0.835574 O\n0.236155 0.571660 0.656626 O\n0.761427 0.571927 0.552019 O\n0.249560 0.567154 0.164426 O\n0.750733 0.566735 0.048006 O\n0.561618 0.682107 0.362306 O\n0.936905 0.675247 0.353182 O\n0.560576 0.681014 0.857525 O\n0.936070 0.681790 0.854635 O\n0.243387 0.860622 0.489143 O\n0.248959 0.856878 0.987487 O\n0.249588 0.879605 0.273355 O\n0.249122 0.877146 0.771525 O\n0.768012 0.912590 0.608336 O\n0.749823 0.916495 0.108809 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.927331283637009,
"density_atomic": 0.08432654724296591,
"volume": 616.6504108151727,
"volume_molar": 7.1414530262323,
"formula_full": "Na10 Li2 Fe4 P4 C4 O28",
"formula_reduced": "Na5LiFe2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -366.84057522,
"energy_per_atom": -7.054626446538462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -338.58057522,
"band_gap": 3.6439,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.239000Z",
"spacegroup": 4
},
{
"id": "mp-1101478",
"created_at": "2022-09-04T14:44:22.860113Z",
"structure_string": "Na2 Li10 Fe4 P4 C4 O28\n1.0\n6.553809 0.000000 0.000000\n0.000000 8.555300 0.000000\n0.000000 0.971876 10.140359\nNa Li Fe P C O\n2 10 4 4 4 28\ndirect\n0.253487 0.260188 0.634043 Na\n0.746513 0.260188 0.134043 Na\n0.512808 0.098790 0.885910 Li\n0.487192 0.098790 0.385910 Li\n0.720247 0.284582 0.626737 Li\n0.279753 0.284582 0.126737 Li\n0.779009 0.718277 0.874993 Li\n0.230998 0.725414 0.871164 Li\n0.769002 0.725414 0.371164 Li\n0.220991 0.718277 0.374993 Li\n0.980636 0.906178 0.622117 Li\n0.019364 0.906178 0.122117 Li\n0.005079 0.335303 0.892644 Fe\n0.994921 0.335303 0.392644 Fe\n0.496524 0.669742 0.602671 Fe\n0.503476 0.669742 0.102671 Fe\n0.504338 0.414542 0.857005 P\n0.495662 0.414542 0.357005 P\n0.991140 0.590443 0.634574 P\n0.008860 0.590443 0.134574 P\n0.993832 0.032370 0.853983 C\n0.006168 0.032370 0.353983 C\n0.507026 0.963063 0.654958 C\n0.492974 0.963063 0.154958 C\n0.533282 0.103118 0.689969 O\n0.466718 0.103118 0.189969 O\n0.991783 0.065650 0.975162 O\n0.008217 0.065650 0.475162 O\n0.994657 0.147769 0.760626 O\n0.005343 0.147769 0.260626 O\n0.319721 0.305731 0.903103 O\n0.691950 0.314767 0.909272 O\n0.308050 0.314767 0.409272 O\n0.680279 0.305731 0.403103 O\n0.512875 0.437426 0.703585 O\n0.968438 0.427462 0.583707 O\n0.487125 0.437426 0.203585 O\n0.031562 0.427462 0.083707 O\n0.493532 0.576131 0.911201 O\n0.999961 0.571043 0.788771 O\n0.506468 0.576131 0.411201 O\n0.000039 0.571043 0.288771 O\n0.812235 0.703081 0.586584 O\n0.183609 0.680220 0.577609 O\n0.816391 0.680220 0.077609 O\n0.187765 0.703081 0.086584 O\n0.489841 0.844213 0.745385 O\n0.510159 0.844213 0.245385 O\n0.497793 0.935822 0.532175 O\n0.502207 0.935822 0.032175 O\n0.995340 0.888672 0.822052 O\n0.004660 0.888672 0.322052 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.79991731525424,
"density_atomic": 0.09145785036524806,
"volume": 568.5679227352455,
"volume_molar": 6.584607812177794,
"formula_full": "Na2 Li10 Fe4 P4 C4 O28",
"formula_reduced": "NaLi5Fe2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -373.75045578,
"energy_per_atom": -7.187508765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -345.49045578,
"band_gap": 3.6574,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000453,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.508000Z",
"spacegroup": 7
},
{
"id": "mp-1182914",
"created_at": "2022-09-04T14:44:17.696423Z",
"structure_string": "Al2 H28 C8 N2 O2 F8\n1.0\n7.941274 0.000000 0.000000\n2.798446 8.574169 0.000000\n1.985161 3.056513 8.742881\nAl H C N O F\n2 28 8 2 2 8\ndirect\n0.369174 0.580604 0.602287 Al\n0.630826 0.419396 0.397713 Al\n0.510575 0.999777 0.215894 H\n0.709487 0.569598 0.989473 H\n0.340759 0.166759 0.431015 H\n0.439671 0.824284 0.774324 H\n0.098317 0.191145 0.400471 H\n0.727144 0.697579 0.242454 H\n0.793717 0.980460 0.820344 H\n0.960481 0.788091 0.842587 H\n0.887637 0.550515 0.836826 H\n0.290513 0.430402 0.010527 H\n0.659241 0.833241 0.568985 H\n0.665130 0.562813 0.812193 H\n0.520971 0.175407 0.044100 H\n0.112363 0.449485 0.163174 H\n0.489425 0.000223 0.784106 H\n0.206283 0.019540 0.179656 H\n0.039519 0.211909 0.157413 H\n0.560329 0.175716 0.225676 H\n0.272856 0.302421 0.757546 H\n0.677358 0.138203 0.456285 H\n0.901683 0.808855 0.599529 H\n0.479029 0.824593 0.955900 H\n0.216108 0.191527 0.006413 H\n0.823674 0.224581 0.730694 H\n0.322642 0.861797 0.543715 H\n0.334870 0.437187 0.187807 H\n0.783892 0.808473 0.993587 H\n0.176326 0.775419 0.269306 H\n0.254257 0.397669 0.134729 C\n0.180098 0.154457 0.130404 C\n0.241566 0.165266 0.367372 C\n0.745743 0.602331 0.865271 C\n0.514055 0.865534 0.831693 C\n0.819902 0.845543 0.869596 C\n0.485945 0.134466 0.168307 C\n0.758434 0.834734 0.632628 C\n0.709244 0.789051 0.798530 N\n0.290756 0.210949 0.201470 N\n0.574027 0.231989 0.440126 O\n0.425973 0.768011 0.559874 O\n0.800559 0.769639 0.234581 F\n0.199441 0.230361 0.765419 F\n0.140682 0.647977 0.649890 F\n0.393287 0.404008 0.768939 F\n0.859318 0.352023 0.350110 F\n0.606713 0.595992 0.231061 F\n0.630309 0.487187 0.551464 F\n0.369691 0.512813 0.448536 F\n",
"nsites": 50,
"nelements": 6,
"elements": [
"Al",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "Al-C-F-H-N-O",
"density": 1.0886241110617991,
"density_atomic": 0.0839910899060013,
"volume": 595.3012403572515,
"volume_molar": 7.169975728067922,
"formula_full": "Al2 H28 C8 N2 O2 F8",
"formula_reduced": "AlH14C4NOF4",
"formula_anonymous": "ABCD4E4F14",
"energy": -258.18373623,
"energy_per_atom": -5.163674724600001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -252.39173623,
"band_gap": 0.0434999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9949097,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.056000Z",
"spacegroup": 2
},
{
"id": "mp-766533",
"created_at": "2022-09-04T14:44:27.583267Z",
"structure_string": "Li12 Cr3 Fe1 P4 C4 O28\n1.0\n6.470404 0.000000 0.000000\n0.000000 8.650314 0.000000\n0.000000 0.767327 9.998571\nLi Cr Fe P C O\n12 3 1 4 4 28\ndirect\n0.000000 0.905325 0.617605 Li\n0.000000 0.903727 0.120514 Li\n0.225171 0.726286 0.874757 Li\n0.774829 0.726286 0.874757 Li\n0.225601 0.726143 0.375173 Li\n0.774399 0.726143 0.375173 Li\n0.726249 0.273879 0.625054 Li\n0.273751 0.273879 0.625054 Li\n0.726251 0.273159 0.125516 Li\n0.273749 0.273159 0.125516 Li\n0.500000 0.097559 0.880585 Li\n0.500000 0.097305 0.380612 Li\n0.500000 0.664812 0.606956 Cr\n0.500000 0.664496 0.106941 Cr\n0.000000 0.334521 0.892490 Cr\n0.000000 0.334353 0.394882 Fe\n0.000000 0.588934 0.641339 P\n0.000000 0.586254 0.141043 P\n0.500000 0.411236 0.859246 P\n0.500000 0.410893 0.359761 P\n0.500000 0.968296 0.646901 C\n0.500000 0.968362 0.146603 C\n0.000000 0.031524 0.853139 C\n0.000000 0.034772 0.350765 C\n0.500000 0.938919 0.523109 O\n0.000000 0.889654 0.816994 O\n0.500000 0.938707 0.022808 O\n0.500000 0.852807 0.739521 O\n0.000000 0.890436 0.320467 O\n0.500000 0.852911 0.239310 O\n0.186499 0.688050 0.585089 O\n0.813501 0.688050 0.585089 O\n0.186311 0.687165 0.087410 O\n0.813689 0.687165 0.087410 O\n0.500000 0.577787 0.906602 O\n0.000000 0.580630 0.796632 O\n0.500000 0.577629 0.406376 O\n0.000000 0.571253 0.297229 O\n0.500000 0.420905 0.703912 O\n0.000000 0.422282 0.595252 O\n0.500000 0.420030 0.204479 O\n0.000000 0.422047 0.090899 O\n0.313568 0.312161 0.914788 O\n0.686432 0.312161 0.914788 O\n0.687287 0.312289 0.415341 O\n0.312713 0.312289 0.415341 O\n0.000000 0.146782 0.760472 O\n0.500000 0.109975 0.682513 O\n0.000000 0.146116 0.255312 O\n0.000000 0.060401 0.976721 O\n0.500000 0.109921 0.182228 O\n0.000000 0.070177 0.473528 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Li",
"Cr",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Cr-Fe-Li-O-P",
"density": 2.715132225015066,
"density_atomic": 0.09291848889260511,
"volume": 559.6302804719676,
"volume_molar": 6.481100620308591,
"formula_full": "Li12 Cr3 Fe1 P4 C4 O28",
"formula_reduced": "Li12Cr3FeP4(CO7)4",
"formula_anonymous": "AB3C4D4E12F28",
"energy": -380.91212442,
"energy_per_atom": -7.325233161923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -353.42312442,
"band_gap": 2.4471,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9997322,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.082000Z",
"spacegroup": 6
},
{
"id": "mp-1234682",
"created_at": "2022-09-04T14:44:19.294132Z",
"structure_string": "Ca1 La2 Co2 Sb2 Pb2 O12\n1.0\n6.133345 -0.585394 0.548832\n-0.611703 6.103356 -0.514502\n0.730293 -0.642225 9.021457\nCa La Co Sb Pb O\n1 2 2 2 2 12\ndirect\n0.381857 0.655056 0.152907 Ca\n0.457838 0.450000 0.736898 La\n0.040527 0.028809 0.347181 La\n0.990040 0.522142 0.522366 Co\n0.433063 0.013461 0.937471 Co\n0.940846 0.549893 0.951560 Sb\n0.500858 0.954929 0.522804 Sb\n0.634411 0.301570 0.265588 Pb\n0.900229 0.992972 0.761932 Pb\n0.650685 0.938207 0.299076 O\n0.059789 0.554666 0.731547 O\n0.359218 0.028474 0.735956 O\n0.992164 0.388394 0.310671 O\n0.237865 0.759653 0.442920 O\n0.606816 0.760447 0.908259 O\n0.768253 0.195471 0.574584 O\n0.200965 0.410527 0.965264 O\n0.370283 0.220129 0.480702 O\n0.699952 0.277174 0.923473 O\n0.673647 0.725852 0.559514 O\n0.255454 0.959674 0.127660 O\n",
"nsites": 21,
"nelements": 6,
"elements": [
"Ca",
"La",
"Co",
"Sb",
"Pb",
"O"
],
"chemical_system": "Ca-Co-La-O-Pb-Sb",
"density": 6.460760365097141,
"density_atomic": 0.06355137505994504,
"volume": 330.4413158675431,
"volume_molar": 9.476019605114125,
"formula_full": "Ca1 La2 Co2 Sb2 Pb2 O12",
"formula_reduced": "CaLa2Co2Sb2(PbO6)2",
"formula_anonymous": "AB2C2D2E2F12",
"energy": -147.1161394,
"energy_per_atom": -7.005530447619048,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.5961394,
"band_gap": 1.7428999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9988105,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.245000Z",
"spacegroup": 1
},
{
"id": "mp-1195917",
"created_at": "2022-09-04T14:44:29.599557Z",
"structure_string": "Na2 B14 H28 C4 N4 O28\n1.0\n7.541253 -0.101739 -0.770854\n-1.876008 8.244941 -0.779237\n0.255413 -0.240231 11.637015\nNa B H C N O\n2 14 28 4 4 28\ndirect\n0.616498 0.803998 0.005634 Na\n0.383502 0.196002 0.994366 Na\n0.293587 0.871748 0.820273 B\n0.706413 0.128252 0.179727 B\n0.216321 0.641675 0.938983 B\n0.783679 0.358325 0.061017 B\n0.985708 0.791210 0.891135 B\n0.014292 0.208790 0.108865 B\n0.346343 0.867483 0.608479 B\n0.653657 0.132517 0.391521 B\n0.552477 0.083960 0.756518 B\n0.447523 0.916040 0.243482 B\n0.886968 0.208572 0.776870 B\n0.113032 0.791428 0.223130 B\n0.681425 0.382571 0.749988 B\n0.318575 0.617429 0.250012 B\n0.154035 0.445571 0.012494 H\n0.845965 0.554429 0.987506 H\n0.372831 0.869721 0.443951 H\n0.627169 0.130279 0.556049 H\n0.081276 0.085952 0.805528 H\n0.918724 0.914048 0.194472 H\n0.718457 0.637102 0.802012 H\n0.281543 0.362898 0.197988 H\n0.986547 0.815313 0.640620 H\n0.013453 0.184687 0.359380 H\n0.810678 0.904493 0.663163 H\n0.189322 0.095507 0.336837 H\n0.783699 0.705480 0.664457 H\n0.216301 0.294519 0.335543 H\n0.798646 0.625394 0.269451 H\n0.201354 0.374606 0.730549 H\n0.762704 0.428614 0.299508 H\n0.237296 0.571386 0.700492 H\n0.596527 0.527396 0.308889 H\n0.403473 0.472604 0.691111 H\n0.637666 0.762366 0.483455 H\n0.362334 0.237634 0.516545 H\n0.854423 0.861340 0.449082 H\n0.145577 0.138660 0.550918 H\n0.966468 0.610523 0.449714 H\n0.033532 0.389477 0.550286 H\n0.761480 0.505601 0.499427 H\n0.238520 0.494399 0.500573 H\n0.783112 0.763964 0.494308 C\n0.216888 0.236036 0.505692 C\n0.818872 0.600049 0.446926 C\n0.181128 0.399951 0.553074 C\n0.846438 0.801633 0.621683 N\n0.153562 0.198367 0.378317 N\n0.739396 0.543436 0.323840 N\n0.260604 0.456564 0.676160 N\n0.338560 0.738701 0.881493 O\n0.661440 0.261299 0.118507 O\n0.045887 0.672758 0.951044 O\n0.954113 0.327242 0.048956 O\n0.121164 0.912219 0.856970 O\n0.878836 0.087781 0.143030 O\n0.262182 0.511783 0.982755 O\n0.737818 0.488217 0.017245 O\n0.806726 0.773508 0.867393 O\n0.193274 0.226492 0.132607 O\n0.244287 0.800415 0.691422 O\n0.755713 0.199585 0.308578 O\n0.494217 0.995622 0.635440 O\n0.505783 0.004378 0.364560 O\n0.441291 0.012745 0.840521 O\n0.558709 0.987255 0.159479 O\n0.293878 0.801243 0.493121 O\n0.706122 0.198757 0.506879 O\n0.747454 0.077604 0.778310 O\n0.252546 0.922396 0.221690 O\n0.860936 0.362825 0.762319 O\n0.139064 0.637175 0.237681 O\n0.537560 0.254866 0.752954 O\n0.462440 0.745134 0.247046 O\n0.065617 0.192482 0.782177 O\n0.934383 0.807518 0.217823 O\n0.648348 0.532256 0.731861 O\n0.351652 0.467744 0.268139 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Na",
"B",
"H",
"C",
"N",
"O"
],
"chemical_system": "B-C-H-N-Na-O",
"density": 1.7903679139183801,
"density_atomic": 0.11092312283143747,
"volume": 721.220228550279,
"volume_molar": 5.429112169111439,
"formula_full": "Na2 B14 H28 C4 N4 O28",
"formula_reduced": "NaB7H14C2(NO7)2",
"formula_anonymous": "AB2C2D7E14F14",
"energy": -536.10438517,
"energy_per_atom": -6.701304814625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -515.42438517,
"band_gap": 4.7153,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028273,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.116000Z",
"spacegroup": 2
},
{
"id": "mp-776432",
"created_at": "2022-09-04T14:44:29.602681Z",
"structure_string": "Na4 Li2 Cu2 P2 C2 O14\n1.0\n6.675560 0.000000 0.000000\n0.000000 5.206365 0.000000\n0.000000 0.421815 8.803460\nNa Li Cu P C O\n4 2 2 2 2 14\ndirect\n0.004419 0.736010 0.739936 Na\n0.495581 0.736010 0.739936 Na\n0.504419 0.263990 0.260064 Na\n0.995581 0.263990 0.260064 Na\n0.750000 0.160971 0.878551 Li\n0.250000 0.839029 0.121449 Li\n0.250000 0.220332 0.647035 Cu\n0.750000 0.779668 0.352965 Cu\n0.750000 0.306850 0.585566 P\n0.250000 0.693150 0.414434 P\n0.250000 0.267694 0.945787 C\n0.750000 0.732306 0.054213 C\n0.750000 0.784395 0.908698 O\n0.250000 0.069491 0.858283 O\n0.250000 0.498153 0.888363 O\n0.933299 0.232745 0.689446 O\n0.566701 0.232745 0.689446 O\n0.250000 0.825290 0.565899 O\n0.750000 0.607603 0.554729 O\n0.250000 0.392397 0.445271 O\n0.750000 0.174710 0.434101 O\n0.433299 0.767255 0.310554 O\n0.066701 0.767255 0.310554 O\n0.750000 0.501847 0.111637 O\n0.750000 0.930509 0.141717 O\n0.250000 0.215605 0.091302 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Na",
"Li",
"Cu",
"P",
"C",
"O"
],
"chemical_system": "C-Cu-Li-Na-O-P",
"density": 2.946375601939156,
"density_atomic": 0.08497626477491764,
"volume": 305.96779075743035,
"volume_molar": 7.086850399874895,
"formula_full": "Na4 Li2 Cu2 P2 C2 O14",
"formula_reduced": "Na2LiCuPCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -171.72480317,
"energy_per_atom": -6.604800121923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.10680317,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0009615,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.365000Z",
"spacegroup": 11
},
{
"id": "mp-696992",
"created_at": "2022-09-04T14:44:26.405069Z",
"structure_string": "Ag4 P8 H32 S4 N28 O8\n1.0\n9.103625 0.000000 0.000000\n0.000000 10.303097 0.000000\n0.000000 5.373228 10.696583\nAg P H S N O\n4 8 32 4 28 8\ndirect\n0.808287 0.313546 0.216333 Ag\n0.691713 0.313546 0.716333 Ag\n0.191713 0.686454 0.783667 Ag\n0.308287 0.686454 0.283667 Ag\n0.100748 0.271796 0.055172 P\n0.399252 0.271796 0.555172 P\n0.899252 0.728204 0.944828 P\n0.600748 0.728204 0.444828 P\n0.003550 0.322279 0.789089 P\n0.496450 0.322279 0.289089 P\n0.996450 0.677721 0.210911 P\n0.503550 0.677721 0.710911 P\n0.282744 0.391708 0.116016 H\n0.217256 0.391708 0.616016 H\n0.717256 0.608292 0.883984 H\n0.782744 0.608292 0.383984 H\n0.114758 0.472540 0.091409 H\n0.385242 0.472540 0.591409 H\n0.885242 0.527460 0.908591 H\n0.614758 0.527460 0.408591 H\n0.037019 0.546817 0.624783 H\n0.462981 0.546817 0.124783 H\n0.962981 0.453183 0.375217 H\n0.537019 0.453183 0.875217 H\n0.730722 0.687035 0.622063 H\n0.769278 0.687035 0.122063 H\n0.269278 0.312965 0.377937 H\n0.230722 0.312965 0.877937 H\n0.047023 0.173028 0.700596 H\n0.452977 0.173028 0.200596 H\n0.952977 0.826972 0.299404 H\n0.547023 0.826972 0.799404 H\n0.041892 0.072206 0.860886 H\n0.458108 0.072206 0.360886 H\n0.958108 0.927794 0.139114 H\n0.541892 0.927794 0.639114 H\n0.195106 0.048770 0.090863 H\n0.304894 0.048770 0.590863 H\n0.804894 0.951230 0.909137 H\n0.695106 0.951230 0.409137 H\n0.207299 0.076386 0.220506 H\n0.292701 0.076386 0.720506 H\n0.792701 0.923614 0.779494 H\n0.707299 0.923614 0.279494 H\n0.809497 0.221976 0.994607 S\n0.690503 0.221976 0.494607 S\n0.190503 0.778024 0.005393 S\n0.309497 0.778024 0.505393 S\n0.922806 0.271503 0.076147 N\n0.577194 0.271503 0.576147 N\n0.077194 0.728497 0.923853 N\n0.422806 0.728497 0.423853 N\n0.842046 0.334961 0.849784 N\n0.657954 0.334961 0.349784 N\n0.157954 0.665039 0.150216 N\n0.342046 0.665039 0.650216 N\n0.124069 0.315403 0.903891 N\n0.375931 0.315403 0.403891 N\n0.875931 0.684597 0.096109 N\n0.624069 0.684597 0.596109 N\n0.168283 0.378351 0.108389 N\n0.331717 0.378351 0.608389 N\n0.831717 0.621649 0.891611 N\n0.668283 0.621649 0.391611 N\n0.040922 0.437644 0.653904 N\n0.459078 0.437644 0.153904 N\n0.959078 0.562356 0.346096 N\n0.540922 0.562356 0.846096 N\n0.012284 0.165207 0.784258 N\n0.487716 0.165207 0.284258 N\n0.987716 0.834793 0.215742 N\n0.512284 0.834793 0.715742 N\n0.200815 0.123364 0.125354 N\n0.299185 0.123364 0.625354 N\n0.799185 0.876636 0.874646 N\n0.700815 0.876636 0.374646 N\n0.841597 0.070846 0.021032 O\n0.658403 0.070846 0.521032 O\n0.158403 0.929154 0.978968 O\n0.341597 0.929154 0.478968 O\n0.661316 0.245347 0.026046 O\n0.838684 0.245347 0.526046 O\n0.338684 0.754653 0.973954 O\n0.161316 0.754653 0.473954 O\n",
"nsites": 84,
"nelements": 6,
"elements": [
"Ag",
"P",
"H",
"S",
"N",
"O"
],
"chemical_system": "Ag-H-N-O-P-S",
"density": 2.250857219752022,
"density_atomic": 0.08372440546846233,
"volume": 1003.2916869340027,
"volume_molar": 7.1928140024457345,
"formula_full": "Ag4 P8 H32 S4 N28 O8",
"formula_reduced": "AgP2H8SN7O2",
"formula_anonymous": "ABC2D2E7F8",
"energy": -497.12550689,
"energy_per_atom": -5.9181607963095235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -481.52150689000007,
"band_gap": 3.1324,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001144,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:44.317000Z",
"spacegroup": 14
}
]
}