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=-decomposes_to&page=160",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=158",
"results": [
{
"id": "mp-1652638",
"created_at": "2022-09-04T14:45:59.881404Z",
"structure_string": "Li14 Mn10 O24\n1.0\n-0.153997 -0.094367 6.038504\n9.957235 -0.054067 -2.146263\n1.513603 7.378008 2.069610\nLi Mn O\n14 10 24\ndirect\n0.493096 0.995772 0.002152 Li\n0.507170 0.504107 0.998172 Li\n0.071448 0.242326 0.160047 Li\n0.087921 0.750735 0.164272 Li\n0.929584 0.257495 0.841289 Li\n0.910687 0.749029 0.834733 Li\n0.587164 0.258462 0.159093 Li\n0.581336 0.759947 0.161653 Li\n0.412572 0.241122 0.841398 Li\n0.420248 0.740595 0.839289 Li\n0.252036 0.253571 0.499965 Li\n0.264891 0.759450 0.501370 Li\n0.747967 0.246490 0.501395 Li\n0.735456 0.740598 0.496717 Li\n0.000038 0.499891 0.999765 Mn\n0.000624 0.000124 0.999630 Mn\n0.162202 0.496594 0.329256 Mn\n0.170391 0.998946 0.329150 Mn\n0.835761 0.002352 0.670363 Mn\n0.830620 0.501524 0.671224 Mn\n0.656954 0.497749 0.329852 Mn\n0.659213 0.998268 0.326819 Mn\n0.342447 0.002200 0.669716 Mn\n0.341229 0.502289 0.673479 Mn\n0.798422 0.114646 0.087282 O\n0.795086 0.611945 0.094336 O\n0.202020 0.385548 0.913173 O\n0.204916 0.888216 0.904964 O\n0.254006 0.107772 0.085522 O\n0.253572 0.605681 0.086527 O\n0.745924 0.391490 0.915031 O\n0.746118 0.894442 0.912733 O\n0.968373 0.115145 0.426367 O\n0.927056 0.601259 0.413142 O\n0.031916 0.385069 0.573834 O\n0.072066 0.898494 0.587329 O\n0.467839 0.116316 0.425028 O\n0.464774 0.615320 0.421539 O\n0.532169 0.384101 0.574816 O\n0.534841 0.884711 0.577766 O\n0.141326 0.117801 0.761670 O\n0.138125 0.617783 0.762750 O\n0.858999 0.382390 0.238044 O\n0.862148 0.882507 0.237522 O\n0.604953 0.107037 0.737643 O\n0.646719 0.624261 0.743548 O\n0.394216 0.392466 0.262544 O\n0.353360 0.875966 0.256092 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.8546911785316977,
"density_atomic": 0.10812269332284297,
"volume": 443.9401066034959,
"volume_molar": 5.569728772865953,
"formula_full": "Li14 Mn10 O24",
"formula_reduced": "Li7Mn5O12",
"formula_anonymous": "A5B7C12",
"energy": -339.76640189,
"energy_per_atom": -7.078466706041667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.59840189,
"band_gap": 0.7618,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.0011541,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.643000Z",
"spacegroup": 2
},
{
"id": "mp-1018026",
"created_at": "2022-09-04T14:45:59.922701Z",
"structure_string": "Li2 Ag2\n1.0\n-2.001230 2.001230 4.156491\n2.001230 -2.001230 4.156491\n2.001230 2.001230 -4.156491\nLi Ag\n2 2\ndirect\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.750000 0.250000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Li",
"Ag"
],
"chemical_system": "Ag-Li",
"density": 5.726311099889456,
"density_atomic": 0.06007297584340259,
"volume": 66.58568089630094,
"volume_molar": 10.024708573949182,
"formula_full": "Li2 Ag2",
"formula_reduced": "LiAg",
"formula_anonymous": "AB",
"energy": -10.36576332,
"energy_per_atom": -2.59144083,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.36576332,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009725,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:20.014000Z",
"spacegroup": 141
},
{
"id": "mp-621953",
"created_at": "2022-09-04T14:45:59.884500Z",
"structure_string": "Re8 C32 I8 O32\n1.0\n12.389415 0.000000 0.000000\n0.000000 10.184465 0.000000\n0.000000 4.064066 12.640154\nRe C I O\n8 32 8 32\ndirect\n0.128281 0.609927 0.683438 Re\n0.869593 0.835329 0.210174 Re\n0.130407 0.164671 0.789826 Re\n0.871719 0.390073 0.316562 Re\n0.628281 0.390073 0.816562 Re\n0.371719 0.609927 0.183438 Re\n0.630407 0.835329 0.710174 Re\n0.369593 0.164671 0.289826 Re\n0.964273 0.397934 0.190584 C\n0.783731 0.249366 0.289639 C\n0.781363 0.973775 0.113453 C\n0.535727 0.397934 0.690584 C\n0.462753 0.749042 0.090381 C\n0.724250 0.392541 0.937342 C\n0.539623 0.972777 0.739483 C\n0.275750 0.607459 0.062658 C\n0.281363 0.026225 0.386547 C\n0.460377 0.027223 0.260517 C\n0.718637 0.973775 0.613453 C\n0.283731 0.750634 0.210361 C\n0.035727 0.602066 0.809416 C\n0.773189 0.833523 0.331984 C\n0.224250 0.607459 0.562658 C\n0.966364 0.822596 0.092521 C\n0.726811 0.833523 0.831984 C\n0.775750 0.392541 0.437342 C\n0.216269 0.750634 0.710361 C\n0.716269 0.249366 0.789639 C\n0.466364 0.177404 0.407479 C\n0.033636 0.177404 0.907479 C\n0.037247 0.749042 0.590381 C\n0.218637 0.026225 0.886547 C\n0.039623 0.027223 0.760517 C\n0.962753 0.250958 0.409619 C\n0.960377 0.972777 0.239483 C\n0.533636 0.822596 0.592521 C\n0.273189 0.166477 0.168016 C\n0.537247 0.250958 0.909619 C\n0.464273 0.602066 0.309416 C\n0.226811 0.166477 0.668016 C\n0.008493 0.384934 0.650747 I\n0.253236 0.388125 0.819936 I\n0.746764 0.611875 0.180064 I\n0.991507 0.615066 0.349253 I\n0.246764 0.388125 0.319936 I\n0.508493 0.615066 0.849253 I\n0.491507 0.384934 0.150747 I\n0.753236 0.611875 0.680064 I\n0.728900 0.057611 0.054164 O\n0.779999 0.389687 0.007987 O\n0.016685 0.165618 0.465716 O\n0.770248 0.163532 0.774337 O\n0.984554 0.944588 0.741907 O\n0.270248 0.836468 0.725663 O\n0.014372 0.401713 0.116191 O\n0.279999 0.610313 0.492013 O\n0.516685 0.834382 0.034284 O\n0.720001 0.389687 0.507987 O\n0.483315 0.165618 0.965716 O\n0.271100 0.942389 0.945836 O\n0.281705 0.167408 0.597084 O\n0.218295 0.167408 0.097084 O\n0.477152 0.817041 0.524521 O\n0.781705 0.832592 0.902916 O\n0.228900 0.942389 0.445836 O\n0.485628 0.401713 0.616191 O\n0.729752 0.163532 0.274337 O\n0.515446 0.944588 0.241907 O\n0.229752 0.836468 0.225663 O\n0.022848 0.817041 0.024521 O\n0.718295 0.832592 0.402916 O\n0.220001 0.610313 0.992013 O\n0.985628 0.598287 0.883809 O\n0.015446 0.055412 0.258093 O\n0.514372 0.598287 0.383809 O\n0.977152 0.182959 0.975479 O\n0.983315 0.834382 0.534284 O\n0.484554 0.055412 0.758093 O\n0.522848 0.182959 0.475479 O\n0.771100 0.057611 0.554164 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Re",
"C",
"I",
"O"
],
"chemical_system": "C-I-O-Re",
"density": 3.541129362520278,
"density_atomic": 0.05015896902402361,
"volume": 1594.9291135087735,
"volume_molar": 12.006109529714816,
"formula_full": "Re8 C32 I8 O32",
"formula_reduced": "ReC4IO4",
"formula_anonymous": "ABC4D4",
"energy": -646.8129577899999,
"energy_per_atom": -8.085161972375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -621.79695779,
"band_gap": 2.2874000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001771,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:13.864000Z",
"spacegroup": 14
},
{
"id": "mp-1222630",
"created_at": "2022-09-04T14:45:59.887622Z",
"structure_string": "Li6 Fe2 Ir2 O10\n1.0\n5.181682 0.000000 0.000000\n-1.744677 5.727095 0.000000\n-0.865678 -1.936592 6.337354\nLi Fe Ir O\n6 2 2 10\ndirect\n0.385495 0.298676 0.308896 Li\n0.192017 0.900303 0.899061 Li\n0.000000 0.500000 0.500000 Li\n0.807983 0.099697 0.100939 Li\n0.614505 0.701324 0.691104 Li\n0.000000 0.000000 0.500000 Li\n0.195011 0.387933 0.886808 Fe\n0.804989 0.612067 0.113192 Fe\n0.595711 0.190905 0.690704 Ir\n0.404289 0.809095 0.309296 Ir\n0.101265 0.938198 0.198992 O\n0.890588 0.531571 0.805052 O\n0.695232 0.148142 0.401271 O\n0.493399 0.740094 0.015735 O\n0.305451 0.347497 0.610690 O\n0.506601 0.259906 0.984265 O\n0.304768 0.851858 0.598729 O\n0.109412 0.468429 0.194948 O\n0.898735 0.061802 0.801008 O\n0.694549 0.652503 0.389310 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Ir",
"O"
],
"chemical_system": "Fe-Ir-Li-O",
"density": 6.160905470729429,
"density_atomic": 0.10634495321228464,
"volume": 188.06722271132338,
"volume_molar": 5.6628364375492914,
"formula_full": "Li6 Fe2 Ir2 O10",
"formula_reduced": "Li3FeIrO5",
"formula_anonymous": "ABC3D5",
"energy": -131.62734125,
"energy_per_atom": -6.5813670625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.24534125,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0410628,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.604000Z",
"spacegroup": 2
},
{
"id": "mp-1176606",
"created_at": "2022-09-04T14:45:59.889047Z",
"structure_string": "Li2 Ni2 P8 O24\n1.0\n4.188103 5.955733 0.000000\n-4.188103 5.955733 0.000000\n0.000000 4.870761 8.827148\nLi Ni P O\n2 2 8 24\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.554990 0.445010 0.250000 Ni\n0.445010 0.554990 0.750000 Ni\n0.751716 0.230576 0.978574 P\n0.795783 0.808892 0.195237 P\n0.191108 0.204217 0.304763 P\n0.769424 0.248284 0.521426 P\n0.230576 0.751716 0.478574 P\n0.808892 0.795783 0.695237 P\n0.204217 0.191108 0.804763 P\n0.248284 0.769424 0.021426 P\n0.779589 0.312112 0.084466 O\n0.308799 0.152387 0.654670 O\n0.381192 0.224446 0.319413 O\n0.965914 0.191917 0.848960 O\n0.717884 0.999228 0.064417 O\n0.587315 0.342711 0.904743 O\n0.000772 0.282116 0.435583 O\n0.152387 0.308799 0.154670 O\n0.312112 0.779589 0.584466 O\n0.657289 0.412685 0.595257 O\n0.775554 0.618808 0.180587 O\n0.191917 0.965914 0.348960 O\n0.808083 0.034086 0.651040 O\n0.224446 0.381192 0.819413 O\n0.342711 0.587315 0.404743 O\n0.687888 0.220411 0.415534 O\n0.847613 0.691201 0.845330 O\n0.999228 0.717884 0.564417 O\n0.412685 0.657289 0.095257 O\n0.282116 0.000772 0.935583 O\n0.034086 0.808083 0.151040 O\n0.618808 0.775554 0.680587 O\n0.691201 0.847613 0.345330 O\n0.220411 0.687888 0.915534 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 2.8773718063581186,
"density_atomic": 0.08175221403318528,
"volume": 440.3550463524657,
"volume_molar": 7.366333537530203,
"formula_full": "Li2 Ni2 P8 O24",
"formula_reduced": "LiNi(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -263.28637697,
"energy_per_atom": -7.313510471388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -241.71637697,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.987378,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.359000Z",
"spacegroup": 15
},
{
"id": "mp-1200029",
"created_at": "2022-09-04T14:45:59.893548Z",
"structure_string": "Co3 P4 H48 N2 O30\n1.0\n-0.096954 0.000000 6.195969\n0.000000 -7.041263 0.000000\n17.431387 3.520631 0.000000\nCo P H N O\n3 4 48 2 30\ndirect\n0.249262 0.833470 0.666941 Co\n0.750738 0.166530 0.333059 Co\n0.000000 0.500000 0.000000 Co\n0.652149 0.951061 0.902123 P\n0.347851 0.048939 0.097877 P\n0.629826 0.295607 0.591214 P\n0.370174 0.704393 0.408786 P\n0.678361 0.991222 0.982445 H\n0.321639 0.008778 0.017555 H\n0.420076 0.279675 0.559351 H\n0.579924 0.720325 0.440649 H\n0.630242 0.913604 0.594648 H\n0.630242 0.681045 0.594648 H\n0.369758 0.086396 0.405352 H\n0.369758 0.318955 0.405352 H\n0.202659 0.961575 0.533551 H\n0.202659 0.571976 0.533551 H\n0.797341 0.038425 0.466449 H\n0.797341 0.428024 0.466449 H\n0.005335 0.046409 0.585043 H\n0.005335 0.538634 0.585043 H\n0.994665 0.953591 0.414957 H\n0.994665 0.461366 0.414957 H\n0.808092 0.844902 0.689805 H\n0.191908 0.155098 0.310195 H\n0.920791 0.887434 0.774868 H\n0.079209 0.112566 0.225132 H\n0.442913 0.534991 0.715149 H\n0.442913 0.180157 0.715149 H\n0.557087 0.465009 0.284851 H\n0.557087 0.819843 0.284851 H\n0.417294 0.694550 0.791933 H\n0.417294 0.097383 0.791933 H\n0.582706 0.305450 0.208067 H\n0.582706 0.902617 0.208067 H\n0.960192 0.863502 0.089406 H\n0.960192 0.225904 0.089406 H\n0.039808 0.136498 0.910594 H\n0.039808 0.774096 0.910594 H\n0.716413 0.788101 0.082401 H\n0.716413 0.294300 0.082401 H\n0.283587 0.211899 0.917599 H\n0.283587 0.705700 0.917599 H\n0.654771 0.569743 0.907548 H\n0.654771 0.337805 0.907548 H\n0.345229 0.430257 0.092452 H\n0.345229 0.662195 0.092452 H\n0.846762 0.365475 0.730950 H\n0.153238 0.634525 0.269050 H\n0.082194 0.259957 0.756439 H\n0.082194 0.496482 0.756439 H\n0.917806 0.740043 0.243561 H\n0.917806 0.503518 0.243561 H\n0.939682 0.411718 0.823436 H\n0.060318 0.588282 0.176564 H\n0.986440 0.383275 0.766551 N\n0.013560 0.616725 0.233449 N\n0.526205 0.757987 0.880593 O\n0.526205 0.122605 0.880593 O\n0.473795 0.242013 0.119407 O\n0.473795 0.877395 0.119407 O\n0.883500 0.935145 0.870289 O\n0.116500 0.064855 0.129711 O\n0.603758 0.339838 0.679676 O\n0.396242 0.660162 0.320324 O\n0.742028 0.464110 0.562946 O\n0.742028 0.098836 0.562946 O\n0.257972 0.535890 0.437054 O\n0.257972 0.901164 0.437054 O\n0.580535 0.811609 0.623217 O\n0.419465 0.188391 0.376783 O\n0.159475 0.007239 0.588077 O\n0.159475 0.580838 0.588077 O\n0.840525 0.992761 0.411923 O\n0.840525 0.419162 0.411923 O\n0.947944 0.859120 0.718239 O\n0.052056 0.140880 0.281761 O\n0.346048 0.641958 0.741011 O\n0.346048 0.099053 0.741011 O\n0.653952 0.358042 0.258989 O\n0.653952 0.900947 0.258989 O\n0.867673 0.748096 0.069704 O\n0.867673 0.321608 0.069704 O\n0.132327 0.251904 0.930296 O\n0.132327 0.678392 0.930296 O\n0.743712 0.459180 0.918359 O\n0.256288 0.540820 0.081641 O\n",
"nsites": 87,
"nelements": 5,
"elements": [
"Co",
"P",
"H",
"N",
"O"
],
"chemical_system": "Co-H-N-O-P",
"density": 1.871432762732111,
"density_atomic": 0.11440039011359107,
"volume": 760.4869171653652,
"volume_molar": 5.264091104952057,
"formula_full": "Co3 P4 H48 N2 O30",
"formula_reduced": "Co3P4H48(NO15)2",
"formula_anonymous": "A2B3C4D30E48",
"energy": -485.4756991,
"energy_per_atom": -5.580180449425288,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -459.9516991,
"band_gap": 2.7396,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.1486361,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:14.787000Z",
"spacegroup": 12
},
{
"id": "mp-752904",
"created_at": "2022-09-04T14:45:59.910209Z",
"structure_string": "Li3 Fe3 Si1 O8\n1.0\n5.829991 0.000000 0.000000\n0.000000 5.082828 0.000000\n0.000000 1.655287 4.914642\nLi Fe Si O\n3 3 1 8\ndirect\n0.500000 0.000000 0.000000 Li\n0.761919 0.500000 0.000000 Li\n0.238081 0.500000 0.000000 Li\n0.753960 0.000000 0.500000 Fe\n0.246040 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.500000 Si\n0.000000 0.723258 0.703739 O\n0.767979 0.719037 0.291775 O\n0.500000 0.767894 0.735422 O\n0.767979 0.280963 0.708225 O\n0.232021 0.719037 0.291775 O\n0.000000 0.276742 0.296261 O\n0.500000 0.232106 0.264578 O\n0.232021 0.280963 0.708225 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 3.927316056204598,
"density_atomic": 0.10299735529563922,
"volume": 145.63480738844837,
"volume_molar": 5.846888730991493,
"formula_full": "Li3 Fe3 Si1 O8",
"formula_reduced": "Li3Fe3SiO8",
"formula_anonymous": "AB3C3D8",
"energy": -108.35611987,
"energy_per_atom": -7.223741324666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.09211987,
"band_gap": 1.1069999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 14.99884,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.180000Z",
"spacegroup": 10
},
{
"id": "mp-1029059",
"created_at": "2022-09-04T14:45:59.914175Z",
"structure_string": "Te4 Mo1 W3 Se2 S2\n1.0\n1.698700 -2.942234 0.000000\n1.698700 2.942234 0.000000\n0.000000 0.000000 41.156757\nTe Mo W Se S\n4 1 3 2 2\ndirect\n0.333333 0.666667 0.705752 Te\n0.666667 0.333333 0.421846 Te\n0.666667 0.333333 0.513372 Te\n0.333333 0.666667 0.614219 Te\n0.666667 0.333333 0.281356 Mo\n0.333333 0.666667 0.093920 W\n0.333333 0.666667 0.467603 W\n0.666667 0.333333 0.660038 W\n0.333333 0.666667 0.321448 Se\n0.333333 0.666667 0.241320 Se\n0.666667 0.333333 0.057362 S\n0.666667 0.333333 0.130512 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.569738692580549,
"density_atomic": 0.029168641793795035,
"volume": 411.40071193005383,
"volume_molar": 20.64594163339163,
"formula_full": "Te4 Mo1 W3 Se2 S2",
"formula_reduced": "Te4MoW3(SeS)2",
"formula_anonymous": "AB2C2D3E4",
"energy": -85.43031186,
"energy_per_atom": -7.119192655,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.79231186,
"band_gap": 0.5935999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0001853,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.819000Z",
"spacegroup": 156
},
{
"id": "mp-8426",
"created_at": "2022-09-04T14:45:59.915520Z",
"structure_string": "K2 Se1\n1.0\n0.000000 3.878633 3.878633\n3.878633 0.000000 3.878633\n3.878633 3.878633 0.000000\nK Se\n2 1\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Se\n",
"nsites": 3,
"nelements": 2,
"elements": [
"K",
"Se"
],
"chemical_system": "K-Se",
"density": 2.236225841283315,
"density_atomic": 0.025707224752911564,
"volume": 116.69871130917095,
"volume_molar": 23.42586886714771,
"formula_full": "K2 Se1",
"formula_reduced": "K2Se",
"formula_anonymous": "AB2",
"energy": -9.47846581,
"energy_per_atom": -3.159488603333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.00646581,
"band_gap": 2.0925,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013773,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:19.104000Z",
"spacegroup": 225
},
{
"id": "mp-1224646",
"created_at": "2022-09-04T14:45:59.919028Z",
"structure_string": "Gd4 H4 C4 O16\n1.0\n0.000000 -4.916527 0.000000\n-7.164376 0.000000 0.000000\n0.000000 0.000000 -8.611351\nGd H C O\n4 4 4 16\ndirect\n0.751514 0.138628 0.337646 Gd\n0.748486 0.638628 0.162354 Gd\n0.251514 0.861372 0.662354 Gd\n0.248486 0.361372 0.837646 Gd\n0.852430 0.503987 0.470318 H\n0.647570 0.003987 0.029682 H\n0.352430 0.496013 0.529682 H\n0.147570 0.996013 0.970318 H\n0.251254 0.301178 0.172151 C\n0.248746 0.801178 0.327849 C\n0.751255 0.698822 0.827849 C\n0.748745 0.198822 0.672151 C\n0.025184 0.345812 0.103607 O\n0.474816 0.845812 0.396393 O\n0.525184 0.654188 0.896393 O\n0.974816 0.154188 0.603607 O\n0.981374 0.653608 0.891970 O\n0.518626 0.153608 0.608030 O\n0.481374 0.346392 0.108030 O\n0.018626 0.846392 0.391970 O\n0.743656 0.456788 0.383281 O\n0.756344 0.956788 0.116719 O\n0.243656 0.543212 0.616719 O\n0.256344 0.043212 0.883281 O\n0.248960 0.203708 0.297945 O\n0.251040 0.703708 0.202055 O\n0.748960 0.796292 0.702055 O\n0.751040 0.296292 0.797945 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Gd",
"H",
"C",
"O"
],
"chemical_system": "C-Gd-H-O",
"density": 5.129921335957862,
"density_atomic": 0.09231025293477645,
"volume": 303.3249190616337,
"volume_molar": 6.523804852159877,
"formula_full": "Gd4 H4 C4 O16",
"formula_reduced": "GdHCO4",
"formula_anonymous": "ABCD4",
"energy": -256.86655789,
"energy_per_atom": -9.173805638928572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -245.87455789,
"band_gap": 2.8483,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 27.9974591,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.506000Z",
"spacegroup": 19
},
{
"id": "mp-1245167",
"created_at": "2022-09-04T14:45:59.922132Z",
"structure_string": "Ga32 O48\n1.0\n10.115325 -0.123872 0.214253\n-0.126658 10.202628 -0.285879\n0.217729 -0.283360 10.445693\nGa O\n32 48\ndirect\n0.221524 0.693910 0.832574 Ga\n0.555078 0.310351 0.741530 Ga\n0.087518 0.221438 0.939499 Ga\n0.027952 0.916620 0.000792 Ga\n0.261891 0.525007 0.532586 Ga\n0.027763 0.482987 0.771381 Ga\n0.526844 0.682651 0.934265 Ga\n0.874984 0.864122 0.244740 Ga\n0.130350 0.068599 0.637703 Ga\n0.479515 0.039935 0.553392 Ga\n0.799636 0.036831 0.691226 Ga\n0.429539 0.172511 0.268332 Ga\n0.852960 0.398127 0.295473 Ga\n0.947734 0.786687 0.716216 Ga\n0.681283 0.249809 0.476501 Ga\n0.299708 0.802565 0.563432 Ga\n0.617645 0.761595 0.648975 Ga\n0.834459 0.144021 0.154741 Ga\n0.367937 0.404359 0.026469 Ga\n0.363572 0.637652 0.263201 Ga\n0.342327 0.903791 0.066787 Ga\n0.362757 0.141498 0.846105 Ga\n0.071523 0.764032 0.419286 Ga\n0.698773 0.663103 0.361107 Ga\n0.021661 0.332573 0.492886 Ga\n0.579553 0.887144 0.182487 Ga\n0.735445 0.510242 0.657659 Ga\n0.807140 0.287639 0.908675 Ga\n0.625947 0.011246 0.956892 Ga\n0.589425 0.464691 0.181420 Ga\n0.208631 0.363261 0.247603 Ga\n0.109909 0.067486 0.322633 Ga\n0.316307 0.652698 0.661072 O\n0.112305 0.440614 0.608249 O\n0.823469 0.310482 0.082198 O\n0.892809 0.595719 0.729637 O\n0.703346 0.642591 0.533566 O\n0.506649 0.160246 0.427630 O\n0.526199 0.583293 0.316614 O\n0.440155 0.032216 0.951798 O\n0.764528 0.856514 0.713943 O\n0.288431 0.983577 0.591707 O\n0.844693 0.387599 0.503021 O\n0.241897 0.184187 0.271430 O\n0.711145 0.099485 0.562593 O\n0.966999 0.096749 0.002348 O\n0.684923 0.044730 0.121665 O\n0.741066 0.252970 0.305100 O\n0.255809 0.680604 0.414353 O\n0.077534 0.162362 0.498992 O\n0.299177 0.408713 0.403284 O\n0.485666 0.138302 0.707210 O\n0.274331 0.512314 0.160997 O\n0.155658 0.910008 0.368645 O\n0.757926 0.530022 0.236747 O\n0.174779 0.952684 0.091054 O\n0.896348 0.822578 0.076969 O\n0.617243 0.833216 0.997896 O\n0.729990 0.117794 0.850390 O\n0.030671 0.370372 0.313165 O\n0.160935 0.534062 0.873734 O\n0.210875 0.294712 0.046616 O\n0.424214 0.765914 0.159085 O\n0.189142 0.137816 0.801190 O\n0.478320 0.314932 0.162303 O\n0.524174 0.526839 0.026087 O\n0.072832 0.809079 0.849249 O\n0.692517 0.833356 0.301306 O\n0.361628 0.768433 0.916152 O\n0.496864 0.854146 0.559872 O\n0.711137 0.385359 0.804228 O\n0.417463 0.321557 0.867067 O\n0.977263 0.316766 0.834109 O\n0.593261 0.634137 0.767834 O\n0.596445 0.385201 0.586710 O\n0.087429 0.757149 0.592445 O\n0.932010 0.046420 0.271110 O\n0.913267 0.728685 0.351197 O\n0.436709 0.001432 0.207207 O\n0.974057 0.989832 0.690078 O\n",
"nsites": 80,
"nelements": 2,
"elements": [
"Ga",
"O"
],
"chemical_system": "Ga-O",
"density": 4.6258760561367085,
"density_atomic": 0.07430925245485306,
"volume": 1076.5819511992047,
"volume_molar": 8.104160062246327,
"formula_full": "Ga32 O48",
"formula_reduced": "Ga2O3",
"formula_anonymous": "A2B3",
"energy": -503.3730552,
"energy_per_atom": -6.29216319,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -470.3970552,
"band_gap": 2.047,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006906,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.966000Z",
"spacegroup": 1
},
{
"id": "mp-1201965",
"created_at": "2022-09-04T14:45:59.923399Z",
"structure_string": "Mn20 P8 O48\n1.0\n5.540655 0.000000 0.000000\n0.000000 9.185083 0.000000\n0.000000 0.000000 17.292663\nMn P O\n20 8 48\ndirect\n0.050398 0.638684 0.625207 Mn\n0.550398 0.861316 0.374793 Mn\n0.949602 0.138684 0.874793 Mn\n0.449602 0.361316 0.125207 Mn\n0.548274 0.632272 0.529088 Mn\n0.048274 0.867728 0.470912 Mn\n0.451726 0.132272 0.970912 Mn\n0.951726 0.367728 0.029088 Mn\n0.558439 0.658764 0.720252 Mn\n0.058439 0.841236 0.279748 Mn\n0.441561 0.158764 0.779748 Mn\n0.941561 0.341236 0.220252 Mn\n0.722559 0.198387 0.434908 Mn\n0.222559 0.301613 0.565092 Mn\n0.277441 0.698387 0.065092 Mn\n0.777441 0.801613 0.934908 Mn\n0.403205 0.514892 0.311843 Mn\n0.903205 0.985108 0.688157 Mn\n0.596795 0.014892 0.188157 Mn\n0.096795 0.485108 0.811843 Mn\n0.688416 0.330410 0.620585 P\n0.188416 0.169590 0.379415 P\n0.311584 0.830410 0.879415 P\n0.811584 0.669590 0.120585 P\n0.872990 0.554698 0.366023 P\n0.372990 0.945302 0.633977 P\n0.127010 0.054698 0.133977 P\n0.627010 0.445302 0.866023 P\n0.436716 0.236126 0.362951 O\n0.936716 0.263874 0.637049 O\n0.563284 0.736126 0.137049 O\n0.063284 0.763874 0.862951 O\n0.715350 0.503392 0.616986 O\n0.215350 0.996608 0.383014 O\n0.284650 0.003392 0.883014 O\n0.784650 0.496608 0.116986 O\n0.490087 0.287404 0.677981 O\n0.990087 0.212596 0.322019 O\n0.509913 0.787404 0.822019 O\n0.009913 0.712596 0.177981 O\n0.590314 0.283200 0.539069 O\n0.090314 0.216800 0.460931 O\n0.409686 0.783200 0.960931 O\n0.909686 0.716800 0.039069 O\n0.886449 0.725538 0.364847 O\n0.386449 0.774462 0.635153 O\n0.113551 0.225538 0.135153 O\n0.613551 0.274462 0.864847 O\n0.673563 0.507989 0.422821 O\n0.173563 0.992011 0.577179 O\n0.326437 0.007989 0.077179 O\n0.826437 0.492011 0.922821 O\n0.122759 0.491888 0.380049 O\n0.622759 0.008112 0.619951 O\n0.877241 0.991888 0.119951 O\n0.377241 0.508112 0.880049 O\n0.768726 0.502950 0.285038 O\n0.268726 0.997050 0.714962 O\n0.231274 0.002950 0.214962 O\n0.731274 0.497050 0.785038 O\n0.241041 0.563101 0.720098 O\n0.741041 0.936899 0.279902 O\n0.758959 0.063101 0.779902 O\n0.258959 0.436899 0.220098 O\n0.354175 0.742418 0.305875 O\n0.854175 0.757582 0.694125 O\n0.645825 0.242418 0.194125 O\n0.145825 0.257582 0.805875 O\n0.878445 0.725372 0.533513 O\n0.378445 0.774628 0.466487 O\n0.121555 0.225372 0.966487 O\n0.621555 0.274628 0.033513 O\n0.254822 0.524564 0.558285 O\n0.754822 0.975436 0.441715 O\n0.745178 0.024564 0.941715 O\n0.245178 0.475436 0.058285 O\n",
"nsites": 76,
"nelements": 3,
"elements": [
"Mn",
"P",
"O"
],
"chemical_system": "Mn-O-P",
"density": 3.989838105649616,
"density_atomic": 0.08635898322111621,
"volume": 880.0474156279405,
"volume_molar": 6.973380805770633,
"formula_full": "Mn20 P8 O48",
"formula_reduced": "Mn5(PO6)2",
"formula_anonymous": "A2B5C12",
"energy": -634.5507309500001,
"energy_per_atom": -8.349351723026317,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -568.21473095,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 84.0001163,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:18.253000Z",
"spacegroup": 19
}
]
}