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_full&page=12161",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_full&page=12159",
"results": [
{
"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-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-707540",
"created_at": "2022-09-04T14:42:04.203103Z",
"structure_string": "Zr4 P8 H8 O32\n1.0\n-5.751871 5.751871 5.455020\n5.751871 -5.751871 5.455020\n5.751871 5.751871 -5.455020\nZr P H O\n4 8 8 32\ndirect\n0.755003 0.255003 0.500000 Zr\n0.255003 0.755003 0.500000 Zr\n0.505003 0.505003 0.000000 Zr\n0.005003 0.005003 0.000000 Zr\n0.465036 0.807102 0.267118 P\n0.965036 0.697917 0.657933 P\n0.447917 0.215036 0.157933 P\n0.557102 0.715036 0.767118 P\n0.539984 0.197917 0.732882 P\n0.039984 0.307102 0.342067 P\n0.057102 0.289984 0.842067 P\n0.947917 0.789984 0.232882 P\n0.218380 0.680009 0.052091 H\n0.718380 0.666289 0.538371 H\n0.416289 0.968380 0.038371 H\n0.430009 0.468380 0.552091 H\n0.627918 0.166289 0.947909 H\n0.127918 0.180009 0.461629 H\n0.930009 0.377918 0.961629 H\n0.916289 0.877918 0.447909 H\n0.322235 0.792676 0.116974 O\n0.822235 0.705261 0.529558 O\n0.455261 0.072235 0.029558 O\n0.542676 0.572235 0.616974 O\n0.675702 0.205261 0.883026 O\n0.175702 0.292676 0.470442 O\n0.042676 0.425702 0.970442 O\n0.955261 0.925702 0.383026 O\n0.606805 0.991623 0.357492 O\n0.106805 0.749314 0.615182 O\n0.499314 0.356805 0.115182 O\n0.741623 0.856805 0.857492 O\n0.634132 0.249314 0.642508 O\n0.134132 0.491623 0.384818 O\n0.241623 0.384132 0.884818 O\n0.999314 0.884132 0.142508 O\n0.573180 0.270018 0.332496 O\n0.073180 0.740684 0.303162 O\n0.490684 0.323180 0.803162 O\n0.020018 0.823180 0.832496 O\n0.937522 0.240684 0.667504 O\n0.437522 0.770018 0.696838 O\n0.520018 0.687522 0.196838 O\n0.990684 0.187522 0.167504 O\n0.893899 0.518801 0.634197 O\n0.393899 0.759702 0.375098 O\n0.509702 0.643899 0.875098 O\n0.268801 0.143899 0.134197 O\n0.884604 0.259702 0.365803 O\n0.384604 0.018801 0.624902 O\n0.768801 0.634604 0.124902 O\n0.009702 0.134604 0.865803 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Zr",
"P",
"H",
"O"
],
"chemical_system": "H-O-P-Zr",
"density": 2.605559808818033,
"density_atomic": 0.07203254022108077,
"volume": 721.8959631355868,
"volume_molar": 8.360305969381297,
"formula_full": "Zr4 P8 H8 O32",
"formula_reduced": "ZrP2(HO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -402.75879971,
"energy_per_atom": -7.7453615328846155,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -380.77479971,
"band_gap": 4.3746,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0528357,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.917000Z",
"spacegroup": 110
},
{
"id": "mp-570966",
"created_at": "2022-09-04T14:46:01.680846Z",
"structure_string": "Zr4 P8 N4 Cl44\n1.0\n6.026219 -9.321722 0.000000\n6.026219 9.321722 0.000000\n0.000000 0.000000 16.277779\nZr P N Cl\n4 8 4 44\ndirect\n0.352044 0.352044 0.066385 Zr\n0.147956 0.147956 0.566385 Zr\n0.647956 0.647956 0.933615 Zr\n0.852044 0.852044 0.433615 Zr\n0.801569 0.195651 0.183255 P\n0.304349 0.698431 0.683255 P\n0.198431 0.804349 0.816745 P\n0.695651 0.301569 0.316745 P\n0.195651 0.801569 0.183255 P\n0.698431 0.304349 0.683255 P\n0.804349 0.198431 0.816745 P\n0.301569 0.695651 0.316745 P\n0.297659 0.797659 0.750000 N\n0.202341 0.702341 0.250000 N\n0.797659 0.297659 0.750000 N\n0.702341 0.202341 0.250000 N\n0.292637 0.528872 0.729044 Cl\n0.926821 0.926821 0.586165 Cl\n0.974320 0.278862 0.875548 Cl\n0.474320 0.778862 0.624452 Cl\n0.207363 0.971128 0.229044 Cl\n0.846535 0.336145 0.098829 Cl\n0.792637 0.028872 0.770956 Cl\n0.528872 0.292637 0.729044 Cl\n0.025680 0.721138 0.124452 Cl\n0.778862 0.474320 0.624452 Cl\n0.653465 0.163855 0.598829 Cl\n0.831844 0.831844 0.285486 Cl\n0.221138 0.525680 0.375548 Cl\n0.573179 0.573179 0.086165 Cl\n0.707363 0.471128 0.270956 Cl\n0.775129 0.511373 0.938833 Cl\n0.511373 0.775129 0.938833 Cl\n0.163855 0.653465 0.598829 Cl\n0.836145 0.346535 0.401171 Cl\n0.011373 0.275129 0.561167 Cl\n0.988627 0.724871 0.438833 Cl\n0.724871 0.988627 0.438833 Cl\n0.426821 0.426821 0.913835 Cl\n0.331844 0.331844 0.214514 Cl\n0.525680 0.221138 0.375548 Cl\n0.028872 0.792637 0.770956 Cl\n0.668156 0.668156 0.785486 Cl\n0.663855 0.153465 0.901171 Cl\n0.721138 0.025680 0.124452 Cl\n0.168156 0.168156 0.714514 Cl\n0.224871 0.488627 0.061167 Cl\n0.336145 0.846535 0.098829 Cl\n0.275129 0.011373 0.561167 Cl\n0.073179 0.073179 0.413835 Cl\n0.660167 0.660167 0.474683 Cl\n0.488627 0.224871 0.061167 Cl\n0.160167 0.160167 0.025317 Cl\n0.339833 0.339833 0.525317 Cl\n0.278862 0.974320 0.875548 Cl\n0.971128 0.207363 0.229044 Cl\n0.346535 0.836145 0.401171 Cl\n0.471128 0.707363 0.270956 Cl\n0.839833 0.839833 0.974683 Cl\n0.153465 0.663855 0.901171 Cl\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Zr",
"P",
"N",
"Cl"
],
"chemical_system": "Cl-N-P-Zr",
"density": 2.023595811184872,
"density_atomic": 0.03280839987308512,
"volume": 1828.7999485528683,
"volume_molar": 18.35548452011022,
"formula_full": "Zr4 P8 N4 Cl44",
"formula_reduced": "ZrP2NCl11",
"formula_anonymous": "ABC2D11",
"energy": -282.44708751,
"energy_per_atom": -4.7074514585000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.98708751,
"band_gap": 2.8593,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.437869,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:21.035000Z",
"spacegroup": 64
},
{
"id": "mp-5024",
"created_at": "2022-09-04T14:41:48.191969Z",
"structure_string": "Zr4 P8 O28\n1.0\n8.550585 0.000000 0.000000\n0.000000 8.550585 0.000000\n0.000000 0.000000 8.550585\nZr P O\n4 8 28\ndirect\n0.000000 0.500000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.500000 0.000000 0.500000 Zr\n0.000000 0.000000 0.000000 Zr\n0.393011 0.106989 0.893011 P\n0.106989 0.893011 0.393011 P\n0.893011 0.393011 0.106989 P\n0.606989 0.606989 0.606989 P\n0.606989 0.893011 0.106989 P\n0.893011 0.106989 0.606989 P\n0.106989 0.606989 0.893011 P\n0.393011 0.393011 0.393011 P\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.942740 0.224656 0.077595 O\n0.442740 0.275344 0.922405 O\n0.057260 0.724656 0.422405 O\n0.275344 0.922405 0.442740 O\n0.422405 0.057260 0.724656 O\n0.922405 0.442740 0.275344 O\n0.224656 0.077595 0.942740 O\n0.077595 0.942740 0.224656 O\n0.442740 0.224656 0.422405 O\n0.422405 0.442740 0.224656 O\n0.224656 0.422405 0.442740 O\n0.275344 0.577595 0.942740 O\n0.922405 0.057260 0.775344 O\n0.775344 0.922405 0.057260 O\n0.077595 0.557260 0.724656 O\n0.577595 0.942740 0.275344 O\n0.724656 0.077595 0.557260 O\n0.942740 0.275344 0.577595 O\n0.557260 0.724656 0.077595 O\n0.057260 0.775344 0.922405 O\n0.557260 0.775344 0.577595 O\n0.577595 0.557260 0.775344 O\n0.775344 0.577595 0.557260 O\n0.724656 0.422405 0.057260 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Zr",
"P",
"O"
],
"chemical_system": "O-P-Zr",
"density": 2.8173552288053174,
"density_atomic": 0.06398416482360735,
"volume": 625.1546786657714,
"volume_molar": 9.41192367924461,
"formula_full": "Zr4 P8 O28",
"formula_reduced": "ZrP2O7",
"formula_anonymous": "AB2C7",
"energy": -340.32188989,
"energy_per_atom": -8.508047247250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -321.08588989,
"band_gap": 4.4725,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.36e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.024000Z",
"spacegroup": 205
},
{
"id": "mp-1201586",
"created_at": "2022-09-04T14:47:17.391904Z",
"structure_string": "Zr4 P8 O32\n1.0\n-5.742325 5.742325 5.486613\n5.742325 -5.742325 5.486613\n5.742325 5.742325 -5.486613\nZr P O\n4 8 32\ndirect\n0.746356 0.246356 0.500000 Zr\n0.246356 0.746356 0.500000 Zr\n0.496356 0.496356 0.000000 Zr\n0.996356 0.996356 0.000000 Zr\n0.533108 0.188118 0.738725 P\n0.949393 0.688118 0.655011 P\n0.438118 0.199393 0.155011 P\n0.938118 0.783108 0.238725 P\n0.449393 0.794382 0.261275 P\n0.033108 0.294382 0.344989 P\n0.044382 0.283108 0.844989 P\n0.544382 0.699393 0.761275 P\n0.620054 0.236082 0.640339 O\n0.095743 0.736082 0.616029 O\n0.486082 0.345743 0.116029 O\n0.986082 0.870054 0.140339 O\n0.595743 0.979715 0.359661 O\n0.120054 0.479715 0.383971 O\n0.229715 0.370054 0.883971 O\n0.729715 0.845743 0.859661 O\n0.926038 0.233218 0.669034 O\n0.064184 0.733218 0.307180 O\n0.483218 0.314184 0.807180 O\n0.983218 0.176038 0.169034 O\n0.564184 0.257004 0.330966 O\n0.426038 0.757004 0.692820 O\n0.507004 0.676038 0.192820 O\n0.007004 0.814184 0.830966 O\n0.875678 0.248489 0.366196 O\n0.382293 0.748489 0.372811 O\n0.498489 0.632293 0.872811 O\n0.998489 0.125678 0.866196 O\n0.882293 0.509482 0.633804 O\n0.375678 0.009482 0.627189 O\n0.759482 0.625678 0.127189 O\n0.259482 0.132293 0.133804 O\n0.671036 0.199606 0.881488 O\n0.818118 0.699606 0.528570 O\n0.449606 0.068118 0.028570 O\n0.949606 0.921036 0.381488 O\n0.318118 0.789548 0.118512 O\n0.171036 0.289548 0.471430 O\n0.039548 0.421036 0.971430 O\n0.539548 0.568118 0.618512 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Zr",
"P",
"O"
],
"chemical_system": "O-P-Zr",
"density": 2.5806740367931496,
"density_atomic": 0.06080129361850841,
"volume": 723.6688132998216,
"volume_molar": 9.904626039349285,
"formula_full": "Zr4 P8 O32",
"formula_reduced": "Zr(PO4)2",
"formula_anonymous": "AB2C8",
"energy": -352.34975798,
"energy_per_atom": -8.007949045,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -330.36575798,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9995344,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:01.592000Z",
"spacegroup": 110
},
{
"id": "mp-1197919",
"created_at": "2022-09-04T14:42:18.228748Z",
"structure_string": "Zr4 P8 O36\n1.0\n5.405776 0.000000 0.000000\n0.000000 9.152413 0.000000\n0.000000 5.427724 14.860008\nZr P O\n4 8 36\ndirect\n0.766500 0.235289 0.027257 Zr\n0.266500 0.764711 0.472743 Zr\n0.233500 0.764711 0.972743 Zr\n0.733500 0.235289 0.527257 Zr\n0.262467 0.989713 0.119887 P\n0.762467 0.010287 0.380113 P\n0.737533 0.010287 0.880113 P\n0.237533 0.989713 0.619887 P\n0.769508 0.548472 0.604144 P\n0.269508 0.451528 0.895856 P\n0.230492 0.451528 0.395856 P\n0.730492 0.548472 0.104144 P\n0.286777 0.900244 0.054048 O\n0.786777 0.099756 0.445952 O\n0.713223 0.099756 0.945952 O\n0.213223 0.900244 0.554048 O\n0.005286 0.066125 0.110645 O\n0.505286 0.933875 0.389355 O\n0.994714 0.933875 0.889355 O\n0.494714 0.066125 0.610645 O\n0.462878 0.116366 0.100727 O\n0.962878 0.883634 0.399273 O\n0.537122 0.883634 0.899273 O\n0.037122 0.116366 0.600727 O\n0.294738 0.870001 0.217060 O\n0.794738 0.129999 0.282940 O\n0.705262 0.129999 0.782940 O\n0.205262 0.870001 0.717060 O\n0.566951 0.665050 0.556045 O\n0.066951 0.334950 0.943955 O\n0.433049 0.334950 0.443955 O\n0.933049 0.665050 0.056045 O\n0.023018 0.603031 0.560960 O\n0.523018 0.396969 0.939040 O\n0.976982 0.396969 0.439040 O\n0.476982 0.603031 0.060960 O\n0.785598 0.532732 0.706042 O\n0.285598 0.467268 0.793958 O\n0.214402 0.467268 0.293958 O\n0.714402 0.532732 0.206042 O\n0.294726 0.612748 0.400855 O\n0.794726 0.387252 0.099145 O\n0.705274 0.387252 0.599145 O\n0.205274 0.612748 0.900855 O\n0.861946 0.735606 0.741020 O\n0.361946 0.264394 0.758980 O\n0.138054 0.264394 0.258980 O\n0.638054 0.735606 0.241020 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Zr",
"P",
"O"
],
"chemical_system": "O-P-Zr",
"density": 2.6846995509624056,
"density_atomic": 0.06528727453385605,
"volume": 735.2121886342279,
"volume_molar": 9.224065184214568,
"formula_full": "Zr4 P8 O36",
"formula_reduced": "ZrP2O9",
"formula_anonymous": "AB2C9",
"energy": -365.42573021,
"energy_per_atom": -7.613036046041667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -340.69373021,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0050412,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.918000Z",
"spacegroup": 14
},
{
"id": "mp-31014",
"created_at": "2022-09-04T14:39:07.846631Z",
"structure_string": "Zr4 P8 S28\n1.0\n0.000000 7.589246 15.130925\n4.570966 0.000000 15.130925\n4.570966 7.589246 0.000000\nZr P S\n4 8 28\ndirect\n0.888187 0.888187 0.111813 Zr\n0.361813 0.361813 0.138187 Zr\n0.111813 0.111813 0.888187 Zr\n0.138187 0.138187 0.361813 Zr\n0.749474 0.135037 0.870063 P\n0.135037 0.749474 0.245426 P\n0.500526 0.114963 0.379937 P\n0.114963 0.500526 0.004574 P\n0.379937 0.004574 0.500526 P\n0.004574 0.379937 0.114963 P\n0.870063 0.245426 0.749474 P\n0.245426 0.870063 0.135037 P\n0.729673 0.270327 0.729673 S\n0.108719 0.245556 0.644582 S\n0.004444 0.141281 0.248856 S\n0.141281 0.004444 0.605418 S\n0.955525 0.437732 0.358100 S\n0.437732 0.955525 0.248643 S\n0.294475 0.812268 0.891900 S\n0.812268 0.294475 0.001357 S\n0.842387 0.446998 0.091755 S\n0.245556 0.108719 0.001144 S\n0.407613 0.803002 0.158245 S\n0.803002 0.407613 0.631140 S\n0.091755 0.618860 0.842387 S\n0.618860 0.091755 0.446998 S\n0.158245 0.631140 0.407613 S\n0.631140 0.158245 0.803002 S\n0.358100 0.248643 0.955525 S\n0.248643 0.358100 0.437732 S\n0.891900 0.001357 0.294475 S\n0.001357 0.891900 0.812268 S\n0.001144 0.644582 0.245556 S\n0.644582 0.001144 0.108719 S\n0.248856 0.605418 0.004444 S\n0.605418 0.248856 0.141281 S\n0.520327 0.979673 0.520327 S\n0.979673 0.520327 0.979673 S\n0.446998 0.842387 0.618860 S\n0.270327 0.729673 0.270327 S\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Zr",
"P",
"S"
],
"chemical_system": "P-S-Zr",
"density": 2.3892934042439835,
"density_atomic": 0.03810288813894138,
"volume": 1049.789188004354,
"volume_molar": 15.804945646220807,
"formula_full": "Zr4 P8 S28",
"formula_reduced": "ZrP2S7",
"formula_anonymous": "AB2C7",
"energy": -232.09479092000004,
"energy_per_atom": -5.802369773000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.01079092000003,
"band_gap": 1.673,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002023,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.193000Z",
"spacegroup": 70
},
{
"id": "mp-1246139",
"created_at": "2022-09-04T14:45:07.552941Z",
"structure_string": "Zr4 Pb28 N24\n1.0\n12.726194 0.000000 0.000000\n0.000000 7.328808 0.000000\n0.000000 0.000000 13.338267\nZr Pb N\n4 28 24\ndirect\n0.000000 0.834787 0.750000 Zr\n0.500000 0.665213 0.250000 Zr\n0.000000 0.165213 0.250000 Zr\n0.500000 0.334787 0.750000 Zr\n0.004533 0.767489 0.025268 Pb\n0.495467 0.732511 0.525268 Pb\n0.504533 0.732511 0.974732 Pb\n0.995467 0.767489 0.474732 Pb\n0.995467 0.232511 0.974732 Pb\n0.504533 0.267489 0.474732 Pb\n0.495467 0.267489 0.025268 Pb\n0.004533 0.232511 0.525268 Pb\n0.216619 0.810796 0.616337 Pb\n0.283381 0.689204 0.116337 Pb\n0.716619 0.689204 0.383663 Pb\n0.783381 0.810796 0.883663 Pb\n0.783381 0.189204 0.383663 Pb\n0.716619 0.310796 0.883663 Pb\n0.283381 0.310796 0.616337 Pb\n0.216619 0.189204 0.116337 Pb\n0.263541 0.522173 0.859431 Pb\n0.236459 0.977827 0.359431 Pb\n0.763541 0.977827 0.140569 Pb\n0.736459 0.522173 0.640569 Pb\n0.736459 0.477827 0.140569 Pb\n0.763541 0.022173 0.640569 Pb\n0.236459 0.022173 0.859431 Pb\n0.263541 0.477827 0.359431 Pb\n0.000000 0.412638 0.750000 Pb\n0.500000 0.087362 0.250000 Pb\n0.000000 0.587362 0.250000 Pb\n0.500000 0.912638 0.750000 Pb\n0.119605 0.644410 0.766530 N\n0.380395 0.855590 0.266530 N\n0.619605 0.855590 0.233470 N\n0.880395 0.644410 0.733470 N\n0.880395 0.355590 0.233470 N\n0.619605 0.144410 0.733470 N\n0.380395 0.144410 0.766530 N\n0.119605 0.355590 0.266530 N\n0.179035 0.713723 0.456187 N\n0.320965 0.786277 0.956187 N\n0.679035 0.786277 0.543813 N\n0.820965 0.713723 0.043813 N\n0.820965 0.286277 0.543813 N\n0.679035 0.213723 0.043813 N\n0.320965 0.213723 0.456187 N\n0.179035 0.286277 0.956187 N\n0.455519 0.454835 0.610772 N\n0.044481 0.045165 0.110772 N\n0.955519 0.045165 0.389228 N\n0.544481 0.454835 0.889228 N\n0.544481 0.545165 0.389228 N\n0.955519 0.954835 0.889228 N\n0.044481 0.954835 0.610772 N\n0.455519 0.545165 0.110772 N\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Zr",
"Pb",
"N"
],
"chemical_system": "N-Pb-Zr",
"density": 8.67977845753178,
"density_atomic": 0.045014946332034664,
"volume": 1244.0312510191281,
"volume_molar": 13.378091613350149,
"formula_full": "Zr4 Pb28 N24",
"formula_reduced": "ZrPb7N6",
"formula_anonymous": "AB6C7",
"energy": -331.48486331,
"energy_per_atom": -5.919372559107143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -322.82086331,
"band_gap": 0.4706999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0093481,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.174000Z",
"spacegroup": 60
},
{
"id": "mp-1079992",
"created_at": "2022-09-04T14:45:15.372800Z",
"structure_string": "Zr4 Pb2 C2\n1.0\n1.704173 -2.951715 0.000000\n1.704173 2.951715 0.000000\n0.000000 0.000000 15.017244\nZr Pb C\n4 2 2\ndirect\n0.333333 0.666667 0.417620 Zr\n0.666667 0.333333 0.582380 Zr\n0.666667 0.333333 0.917620 Zr\n0.333333 0.666667 0.082380 Zr\n0.333333 0.666667 0.750000 Pb\n0.666667 0.333333 0.250000 Pb\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 C\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Zr",
"Pb",
"C"
],
"chemical_system": "C-Pb-Zr",
"density": 8.82933379926237,
"density_atomic": 0.0529519126308565,
"volume": 151.0804728767849,
"volume_molar": 11.372848421892012,
"formula_full": "Zr4 Pb2 C2",
"formula_reduced": "Zr2PbC",
"formula_anonymous": "ABC2",
"energy": -65.34514066,
"energy_per_atom": -8.1681425825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.34514066,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0081348,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:58.518000Z",
"spacegroup": 194
},
{
"id": "mp-1207529",
"created_at": "2022-09-04T14:46:58.261318Z",
"structure_string": "Zr4 Pb4\n1.0\n-0.172698 0.000000 6.937442\n3.511528 0.000000 -2.010626\n0.000000 8.769808 0.000000\nZr Pb\n4 4\ndirect\n0.270794 0.021956 0.127606 Zr\n0.729206 0.978044 0.872394 Zr\n0.229206 0.978044 0.627606 Zr\n0.770794 0.021956 0.372394 Zr\n0.268596 0.516304 0.378167 Pb\n0.731404 0.483696 0.621833 Pb\n0.231404 0.483696 0.878167 Pb\n0.768596 0.516304 0.121833 Pb\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Zr",
"Pb"
],
"chemical_system": "Pb-Zr",
"density": 9.41221911349801,
"density_atomic": 0.03798736588547531,
"volume": 210.596334163271,
"volume_molar": 15.853009598390186,
"formula_full": "Zr4 Pb4",
"formula_reduced": "ZrPb",
"formula_anonymous": "AB",
"energy": -49.17092708,
"energy_per_atom": -6.146365885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.17092708,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012031,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.621000Z",
"spacegroup": 14
},
{
"id": "mp-1100803",
"created_at": "2022-09-04T14:44:09.642346Z",
"structure_string": "Zr4 Pb4 O12\n1.0\n4.295188 -0.021997 0.000000\n-0.034431 8.444157 0.000000\n0.000000 0.000000 8.429317\nZr Pb O\n4 4 12\ndirect\n0.468367 0.251793 0.253344 Zr\n0.468367 0.251793 0.746656 Zr\n0.449747 0.753941 0.246703 Zr\n0.449747 0.753941 0.753297 Zr\n0.956051 0.057644 0.000000 Pb\n0.867156 0.513715 0.500000 Pb\n0.893826 0.530652 0.000000 Pb\n0.873562 0.982279 0.500000 Pb\n0.995833 0.240091 0.227240 O\n0.995833 0.240091 0.772760 O\n0.514501 0.997139 0.269965 O\n0.511456 0.226261 0.000000 O\n0.540215 0.255000 0.500000 O\n0.528191 0.497875 0.252725 O\n0.494479 0.728080 0.000000 O\n0.528191 0.497875 0.747275 O\n0.523252 0.738170 0.500000 O\n0.514501 0.997139 0.730035 O\n0.981363 0.743260 0.249995 O\n0.981363 0.743260 0.750005 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Zr",
"Pb",
"O"
],
"chemical_system": "O-Pb-Zr",
"density": 7.52649902407487,
"density_atomic": 0.0654196477140395,
"volume": 305.71855243585884,
"volume_molar": 9.205400778560913,
"formula_full": "Zr4 Pb4 O12",
"formula_reduced": "ZrPbO3",
"formula_anonymous": "ABC3",
"energy": -165.21169366000004,
"energy_per_atom": -8.260584683000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.96769366,
"band_gap": 2.6291,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000611,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.871000Z",
"spacegroup": 6
}
]
}