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=formula_reduced&page=12162",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_reduced&page=12160",
"results": [
{
"id": "mp-570684",
"created_at": "2022-09-04T14:40:27.690344Z",
"structure_string": "Zr4 Os8\n1.0\n2.621491 -4.540556 0.000000\n2.621491 4.540556 0.000000\n0.000000 0.000000 8.611421\nZr Os\n4 8\ndirect\n0.333333 0.666667 0.433280 Zr\n0.666667 0.333333 0.566720 Zr\n0.666667 0.333333 0.933280 Zr\n0.333333 0.666667 0.066720 Zr\n0.000000 0.000000 0.500000 Os\n0.000000 0.000000 0.000000 Os\n0.827422 0.172578 0.250000 Os\n0.827422 0.654844 0.250000 Os\n0.345156 0.172578 0.250000 Os\n0.172578 0.827422 0.750000 Os\n0.172578 0.345156 0.750000 Os\n0.654844 0.827422 0.750000 Os\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Zr",
"Os"
],
"chemical_system": "Os-Zr",
"density": 15.282626832967399,
"density_atomic": 0.058535458062487424,
"volume": 205.00394798636123,
"volume_molar": 10.288021926079882,
"formula_full": "Zr4 Os8",
"formula_reduced": "ZrOs2",
"formula_anonymous": "AB2",
"energy": -128.66333862,
"energy_per_atom": -10.721944885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.66333862,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0213622,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.319000Z",
"spacegroup": 194
},
{
"id": "mp-1017542",
"created_at": "2022-09-04T14:47:24.643836Z",
"structure_string": "Zr1 Os3\n1.0\n3.996587 0.000000 0.000000\n0.000000 3.996587 0.000000\n0.000000 0.000000 3.996587\nZr Os\n1 3\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.000000 Os\n0.500000 0.000000 0.500000 Os\n0.000000 0.500000 0.500000 Os\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Zr",
"Os"
],
"chemical_system": "Os-Zr",
"density": 17.218005815894355,
"density_atomic": 0.06266025777708116,
"volume": 63.83631574307143,
"volume_molar": 9.610781975114504,
"formula_full": "Zr1 Os3",
"formula_reduced": "ZrOs3",
"formula_anonymous": "AB3",
"energy": -42.25491518,
"energy_per_atom": -10.563728795,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.25491518,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002596,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.339000Z",
"spacegroup": 221
},
{
"id": "mp-972296",
"created_at": "2022-09-04T14:43:48.559056Z",
"structure_string": "Zr1 Os1 O3\n1.0\n3.926308 0.000000 0.000000\n0.000000 3.926308 0.000000\n0.000000 0.000000 3.926308\nZr Os O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 Os\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Zr",
"Os",
"O"
],
"chemical_system": "O-Os-Zr",
"density": 9.038334595947893,
"density_atomic": 0.08260701126231032,
"volume": 60.52754994516142,
"volume_molar": 7.2901085125538465,
"formula_full": "Zr1 Os1 O3",
"formula_reduced": "ZrOsO3",
"formula_anonymous": "ABC3",
"energy": -40.77675765000001,
"energy_per_atom": -8.15535153,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.71575765,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002649,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.291000Z",
"spacegroup": 221
},
{
"id": "mp-11345",
"created_at": "2022-09-04T14:40:06.606970Z",
"structure_string": "Zr4 P4\n1.0\n1.853702 -3.210706 0.000000\n1.853702 3.210706 0.000000\n0.000000 0.000000 12.634535\nZr P\n4 4\ndirect\n0.333333 0.666667 0.384344 Zr\n0.666667 0.333333 0.884344 Zr\n0.666667 0.333333 0.615656 Zr\n0.333333 0.666667 0.115656 Zr\n0.666667 0.333333 0.250000 P\n0.333333 0.666667 0.750000 P\n0.000000 0.000000 0.500000 P\n0.000000 0.000000 0.000000 P\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Zr",
"P"
],
"chemical_system": "P-Zr",
"density": 5.396878292882698,
"density_atomic": 0.05319370866310903,
"volume": 150.39372514269098,
"volume_molar": 11.321152277875452,
"formula_full": "Zr4 P4",
"formula_reduced": "ZrP",
"formula_anonymous": "AB",
"energy": -66.83678601,
"energy_per_atom": -8.35459825125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.83678601,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010279,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.636000Z",
"spacegroup": 194
},
{
"id": "mp-930",
"created_at": "2022-09-04T14:42:24.699971Z",
"structure_string": "Zr1 P1\n1.0\n0.000000 2.650352 2.650352\n2.650352 0.000000 2.650352\n2.650352 2.650352 0.000000\nZr P\n1 1\ndirect\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 P\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Zr",
"P"
],
"chemical_system": "P-Zr",
"density": 5.449688528138726,
"density_atomic": 0.05371422665817742,
"volume": 37.23408349016082,
"volume_molar": 11.211444592367029,
"formula_full": "Zr1 P1",
"formula_reduced": "ZrP",
"formula_anonymous": "AB",
"energy": -16.62322252,
"energy_per_atom": -8.31161126,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.62322252,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.12e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.235000Z",
"spacegroup": 225
},
{
"id": "mp-1523",
"created_at": "2022-09-04T14:41:54.684915Z",
"structure_string": "Zr4 P8\n1.0\n3.526565 0.000000 0.000000\n0.000000 6.515194 0.000000\n0.000000 0.000000 8.822101\nZr P\n4 8\ndirect\n0.250000 0.279633 0.836904 Zr\n0.750000 0.720367 0.163096 Zr\n0.250000 0.779633 0.663096 Zr\n0.750000 0.220367 0.336904 Zr\n0.250000 0.903480 0.356459 P\n0.750000 0.096520 0.643541 P\n0.250000 0.403480 0.143541 P\n0.750000 0.596520 0.856459 P\n0.750000 0.610268 0.460840 P\n0.250000 0.389732 0.539160 P\n0.750000 0.110268 0.039160 P\n0.250000 0.889732 0.960840 P\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Zr",
"P"
],
"chemical_system": "P-Zr",
"density": 5.019215606633508,
"density_atomic": 0.05920112715934336,
"volume": 202.69884334636544,
"volume_molar": 10.172341387675017,
"formula_full": "Zr4 P8",
"formula_reduced": "ZrP2",
"formula_anonymous": "AB2",
"energy": -89.02467936,
"energy_per_atom": -7.418723279999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.02467936,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020891,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.297000Z",
"spacegroup": 62
},
{
"id": "mp-725603",
"created_at": "2022-09-04T14:41:28.069015Z",
"structure_string": "Zr2 P4 C2 O12\n1.0\n8.292668 0.000000 0.000000\n0.000000 5.143543 0.000000\n0.000000 1.812416 7.473925\nZr P C O\n2 4 2 12\ndirect\n0.199103 0.705763 0.769962 Zr\n0.699103 0.294237 0.230038 Zr\n0.959156 0.251340 0.604647 P\n0.459156 0.748660 0.395353 P\n0.872119 0.893325 0.988991 P\n0.372119 0.106675 0.011009 P\n0.826902 0.077363 0.771407 C\n0.326902 0.922637 0.228593 C\n0.873145 0.090961 0.111871 O\n0.373145 0.909039 0.888129 O\n0.042074 0.782453 0.968814 O\n0.542074 0.217547 0.031186 O\n0.753348 0.664181 0.057782 O\n0.253348 0.335819 0.942218 O\n0.102009 0.059335 0.603421 O\n0.602009 0.940665 0.396579 O\n0.016716 0.504715 0.658895 O\n0.516716 0.495285 0.341105 O\n0.869428 0.323554 0.424590 O\n0.369428 0.676446 0.575410 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Zr",
"P",
"C",
"O"
],
"chemical_system": "C-O-P-Zr",
"density": 2.720892187837906,
"density_atomic": 0.0627371241285303,
"volume": 318.790513237836,
"volume_molar": 9.59900671835446,
"formula_full": "Zr2 P4 C2 O12",
"formula_reduced": "ZrP2CO6",
"formula_anonymous": "ABC2D6",
"energy": -163.18279945,
"energy_per_atom": -8.1591399725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.93879945,
"band_gap": 0.2116,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9986475,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:19.643000Z",
"spacegroup": 4
},
{
"id": "mp-697914",
"created_at": "2022-09-04T14:43:18.431333Z",
"structure_string": "Zr2 P4 H12 O20\n1.0\n6.697223 0.000000 0.000000\n0.000000 5.465758 0.000000\n0.000000 2.050878 12.371625\nZr P H O\n2 4 12 20\ndirect\n0.247207 0.802391 0.873256 Zr\n0.747207 0.197609 0.126744 Zr\n0.246950 0.241402 0.058563 P\n0.746950 0.758598 0.941437 P\n0.324949 0.354171 0.695150 P\n0.824949 0.645829 0.304850 P\n0.640234 0.497970 0.675470 H\n0.140234 0.502030 0.324530 H\n0.280860 0.602358 0.547271 H\n0.780860 0.397642 0.452729 H\n0.308146 0.154388 0.297319 H\n0.808146 0.845612 0.702681 H\n0.345560 0.952088 0.600606 H\n0.845560 0.047912 0.399394 H\n0.160372 0.144299 0.398554 H\n0.660372 0.855701 0.601446 H\n0.905709 0.998887 0.523129 H\n0.405709 0.001113 0.476871 H\n0.249184 0.067174 0.973089 O\n0.749184 0.932826 0.026911 O\n0.431680 0.192655 0.133485 O\n0.931680 0.807345 0.866515 O\n0.059854 0.194868 0.129868 O\n0.559854 0.805132 0.870132 O\n0.248976 0.512566 0.999751 O\n0.748976 0.487434 0.000249 O\n0.255848 0.085929 0.729244 O\n0.755848 0.914071 0.270756 O\n0.257125 0.540004 0.765883 O\n0.757125 0.459996 0.234117 O\n0.560568 0.341260 0.691069 O\n0.060568 0.658740 0.308931 O\n0.234930 0.431353 0.578200 O\n0.734930 0.568647 0.421800 O\n0.286433 0.217023 0.365294 O\n0.786433 0.782977 0.634706 O\n0.916417 0.121146 0.455704 O\n0.416417 0.878854 0.544296 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Zr",
"P",
"H",
"O"
],
"chemical_system": "H-O-P-Zr",
"density": 2.340927585237918,
"density_atomic": 0.08390960756577275,
"volume": 452.86828412602944,
"volume_molar": 7.176938296701639,
"formula_full": "Zr2 P4 H12 O20",
"formula_reduced": "ZrP2(H3O5)2",
"formula_anonymous": "AB2C6D10",
"energy": -262.95020245,
"energy_per_atom": -6.919742169736843,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -249.21020245,
"band_gap": 4.4371,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006254,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.633000Z",
"spacegroup": 4
},
{
"id": "mp-540737",
"created_at": "2022-09-04T14:47:59.266495Z",
"structure_string": "Zr4 P8 H16 O36\n1.0\n5.478766 0.000000 0.000000\n0.000000 9.508308 0.000000\n0.000000 5.097723 15.009355\nZr P H O\n4 8 16 36\ndirect\n0.749747 0.240855 0.026953 Zr\n0.249747 0.759145 0.473047 Zr\n0.250253 0.759145 0.973047 Zr\n0.750253 0.240855 0.526953 Zr\n0.237305 0.995210 0.107100 P\n0.737305 0.004790 0.392900 P\n0.762695 0.004790 0.892900 P\n0.262695 0.995210 0.607100 P\n0.733419 0.580253 0.106339 P\n0.233419 0.419747 0.393661 P\n0.266581 0.419747 0.893661 P\n0.766581 0.580253 0.606339 P\n0.539648 0.816822 0.227983 H\n0.039648 0.183178 0.272017 H\n0.460352 0.183178 0.772017 H\n0.960352 0.816822 0.727983 H\n0.685048 0.665683 0.214509 H\n0.185048 0.334317 0.285491 H\n0.314952 0.334317 0.785491 H\n0.814952 0.665683 0.714509 H\n0.712582 0.142067 0.242617 H\n0.212582 0.857933 0.257383 H\n0.287418 0.857933 0.757383 H\n0.787418 0.142067 0.742617 H\n0.049082 0.335748 0.188945 H\n0.549082 0.664252 0.311055 H\n0.950918 0.664252 0.811055 H\n0.450918 0.335748 0.688945 H\n0.199876 0.865243 0.071774 O\n0.699876 0.134757 0.428226 O\n0.800124 0.134757 0.928226 O\n0.300124 0.865243 0.571774 O\n0.001039 0.081125 0.107228 O\n0.501039 0.918875 0.392772 O\n0.998961 0.918875 0.892772 O\n0.498961 0.081125 0.607228 O\n0.450254 0.093676 0.062728 O\n0.950254 0.906324 0.437272 O\n0.549746 0.906324 0.937272 O\n0.049746 0.093676 0.562728 O\n0.325323 0.924415 0.209634 O\n0.825323 0.075585 0.290366 O\n0.674677 0.075585 0.790366 O\n0.174677 0.924415 0.709634 O\n0.943519 0.639880 0.039423 O\n0.443519 0.360120 0.460577 O\n0.056481 0.360120 0.960577 O\n0.556481 0.639880 0.539423 O\n0.483830 0.598716 0.056934 O\n0.983830 0.401284 0.443066 O\n0.516170 0.401284 0.943066 O\n0.016170 0.598716 0.556934 O\n0.631915 0.270441 0.149226 O\n0.131915 0.729559 0.350774 O\n0.368085 0.729559 0.850774 O\n0.868085 0.270441 0.649226 O\n0.822885 0.387568 0.118679 O\n0.322885 0.612432 0.381321 O\n0.177115 0.612432 0.881321 O\n0.677115 0.387568 0.618679 O\n0.151027 0.274893 0.242381 O\n0.651027 0.725107 0.257619 O\n0.848973 0.725107 0.757619 O\n0.348973 0.274893 0.742381 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Zr",
"P",
"H",
"O"
],
"chemical_system": "H-O-P-Zr",
"density": 2.5586623723107578,
"density_atomic": 0.08185250049735836,
"volume": 781.8942562672901,
"volume_molar": 7.357308235433021,
"formula_full": "Zr4 P8 H16 O36",
"formula_reduced": "ZrP2H4O9",
"formula_anonymous": "AB2C4D9",
"energy": -442.70760276,
"energy_per_atom": -6.917306293125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -417.97560276,
"band_gap": 2.9371,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001116,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:25.550000Z",
"spacegroup": 14
},
{
"id": "mp-1199622",
"created_at": "2022-09-04T14:44:07.493149Z",
"structure_string": "Zr4 P8 H16 O36\n1.0\n9.297680 0.000000 0.000000\n0.000000 5.397710 0.000000\n-6.049647 0.000000 16.019194\nZr P H O\n4 8 16 36\ndirect\n0.760799 0.247023 0.013819 Zr\n0.760799 0.252977 0.513819 Zr\n0.239201 0.752977 0.986181 Zr\n0.239201 0.747023 0.486181 Zr\n0.998290 0.748237 0.109535 P\n0.998290 0.751763 0.609535 P\n0.001710 0.251763 0.890465 P\n0.001710 0.248237 0.390465 P\n0.467749 0.256690 0.099207 P\n0.467749 0.243310 0.599207 P\n0.532251 0.743310 0.900793 P\n0.532251 0.756690 0.400793 P\n0.156582 0.590391 0.226371 H\n0.156582 0.909609 0.726371 H\n0.843418 0.409609 0.773629 H\n0.843418 0.090391 0.273629 H\n0.424544 0.270800 0.217865 H\n0.424544 0.229200 0.717865 H\n0.575456 0.729200 0.782135 H\n0.575456 0.770800 0.282135 H\n0.804598 0.650850 0.255172 H\n0.804598 0.849150 0.755172 H\n0.195402 0.349150 0.744828 H\n0.195402 0.150850 0.244828 H\n0.700200 0.809010 0.180993 H\n0.700200 0.690990 0.680993 H\n0.299800 0.190990 0.819007 H\n0.299800 0.309010 0.319007 H\n0.105662 0.709614 0.060080 O\n0.105662 0.790386 0.560080 O\n0.894338 0.290386 0.939920 O\n0.894338 0.209614 0.439920 O\n0.923269 0.004866 0.094410 O\n0.923269 0.495134 0.594410 O\n0.076731 0.995134 0.905590 O\n0.076731 0.504866 0.405590 O\n0.876589 0.542319 0.089879 O\n0.876589 0.957681 0.589879 O\n0.123411 0.457681 0.910121 O\n0.123411 0.042319 0.410121 O\n0.097097 0.746409 0.206411 O\n0.097097 0.753591 0.706411 O\n0.902903 0.253591 0.793589 O\n0.902903 0.246409 0.293589 O\n0.348844 0.053575 0.059793 O\n0.348844 0.446425 0.559793 O\n0.651156 0.946425 0.940207 O\n0.651156 0.553575 0.440207 O\n0.403829 0.512017 0.064843 O\n0.403829 0.987983 0.564843 O\n0.596171 0.487983 0.935157 O\n0.596171 0.012017 0.435157 O\n0.511462 0.253066 0.197224 O\n0.511462 0.246934 0.697224 O\n0.488538 0.746934 0.802776 O\n0.488538 0.753066 0.302776 O\n0.620870 0.203231 0.086881 O\n0.620870 0.296769 0.586881 O\n0.379130 0.796769 0.913119 O\n0.379130 0.703231 0.413119 O\n0.740445 0.800523 0.241989 O\n0.740445 0.699477 0.741989 O\n0.259555 0.199477 0.758011 O\n0.259555 0.300523 0.258011 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Zr",
"P",
"H",
"O"
],
"chemical_system": "H-O-P-Zr",
"density": 2.488491729611519,
"density_atomic": 0.07960771719628833,
"volume": 803.9421585497238,
"volume_molar": 7.564770065132303,
"formula_full": "Zr4 P8 H16 O36",
"formula_reduced": "ZrP2H4O9",
"formula_anonymous": "AB2C4D9",
"energy": -464.79504513,
"energy_per_atom": -7.26242258015625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -440.06304513,
"band_gap": 4.5284,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.2216247,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:33.399000Z",
"spacegroup": 14
},
{
"id": "mp-643013",
"created_at": "2022-09-04T14:42:40.495052Z",
"structure_string": "Zr1 P2 H2 O6\n1.0\n2.758548 -4.777945 0.000000\n2.758548 4.777945 0.000000\n0.000000 0.000000 5.623766\nZr P H O\n1 2 2 6\ndirect\n0.000000 0.000000 0.000000 Zr\n0.666667 0.333333 0.708277 P\n0.333333 0.666667 0.291723 P\n0.666667 0.333333 0.458586 H\n0.333333 0.666667 0.541414 H\n0.359881 0.163146 0.786775 O\n0.803265 0.640119 0.786775 O\n0.836854 0.196735 0.786775 O\n0.640119 0.836854 0.213225 O\n0.196735 0.359881 0.213225 O\n0.163146 0.803265 0.213225 O\n",
"nsites": 11,
"nelements": 4,
"elements": [
"Zr",
"P",
"H",
"O"
],
"chemical_system": "H-O-P-Zr",
"density": 2.813596414047883,
"density_atomic": 0.07420168307663395,
"volume": 148.2446158079653,
"volume_molar": 8.115908575524438,
"formula_full": "Zr1 P2 H2 O6",
"formula_reduced": "ZrP2(HO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -83.67652969000001,
"energy_per_atom": -7.606957244545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.19652969,
"band_gap": 4.1263000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.7e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.926000Z",
"spacegroup": 147
},
{
"id": "mp-24030",
"created_at": "2022-09-04T14:41:50.269178Z",
"structure_string": "Zr1 P2 H2 O6\n1.0\n2.758867 -4.778498 0.000000\n2.758867 4.778498 0.000000\n0.000000 0.000000 5.844261\nZr P H O\n1 2 2 6\ndirect\n0.000000 0.000000 0.000000 Zr\n0.666667 0.333333 0.717842 P\n0.333333 0.666667 0.282158 P\n0.666667 0.333333 0.477604 H\n0.333333 0.666667 0.522396 H\n0.359302 0.179651 0.793811 O\n0.179651 0.820349 0.206189 O\n0.179651 0.359302 0.206189 O\n0.640698 0.820349 0.206189 O\n0.820349 0.179651 0.793811 O\n0.820349 0.640698 0.793811 O\n",
"nsites": 11,
"nelements": 4,
"elements": [
"Zr",
"P",
"H",
"O"
],
"chemical_system": "H-O-P-Zr",
"density": 2.7068173970895266,
"density_atomic": 0.07138564921476975,
"volume": 154.0925959348716,
"volume_molar": 8.436066389032733,
"formula_full": "Zr1 P2 H2 O6",
"formula_reduced": "ZrP2(HO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -83.71423276,
"energy_per_atom": -7.610384796363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.23423276,
"band_gap": 4.1162,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.566000Z",
"spacegroup": 164
}
]
}