HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=10221",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=10219",
"results": [
{
"id": "mp-1204548",
"created_at": "2022-09-04T14:41:32.402151Z",
"structure_string": "Ca8 Al4 P4 H20 O26 F16\n1.0\n-6.067071 -0.004601 -1.565196\n-0.231392 -9.936716 -0.051717\n-6.114596 -0.000493 12.143397\nCa Al P H O F\n8 4 4 20 26 16\ndirect\n0.989240 0.299200 0.854531 Ca\n0.010760 0.700800 0.145469 Ca\n0.543162 0.220686 0.367688 Ca\n0.456838 0.779314 0.632312 Ca\n0.330652 0.401555 0.606119 Ca\n0.669348 0.598445 0.393881 Ca\n0.128716 0.885770 0.897166 Ca\n0.871284 0.114230 0.102834 Ca\n0.699028 0.446385 0.121657 Al\n0.300972 0.553615 0.878343 Al\n0.204023 0.059355 0.624154 Al\n0.795977 0.940645 0.375846 Al\n0.287419 0.888243 0.419291 P\n0.712581 0.111757 0.580709 P\n0.222067 0.380922 0.078096 P\n0.777933 0.619078 0.921904 P\n0.213473 0.218482 0.236150 H\n0.786527 0.781518 0.763850 H\n0.145673 0.123202 0.329891 H\n0.854327 0.876798 0.670109 H\n0.984224 0.325015 0.372339 H\n0.015776 0.674985 0.627661 H\n0.820636 0.345261 0.477820 H\n0.179364 0.654739 0.522180 H\n0.594860 0.232257 0.778759 H\n0.405140 0.767743 0.221241 H\n0.507887 0.282417 0.889137 H\n0.492113 0.717583 0.110863 H\n0.463521 0.954953 0.116590 H\n0.536479 0.045047 0.883410 H\n0.400146 0.109390 0.097525 H\n0.599854 0.890610 0.902475 H\n0.837979 0.482417 0.713410 H\n0.162021 0.517583 0.286590 H\n0.826125 0.346419 0.655830 H\n0.173875 0.653581 0.344170 H\n0.099205 0.936199 0.369855 O\n0.900795 0.063801 0.630145 O\n0.491317 0.969963 0.371851 O\n0.508683 0.030037 0.628149 O\n0.332961 0.734465 0.401700 O\n0.667039 0.265535 0.598300 O\n0.234202 0.910378 0.535190 O\n0.765798 0.089622 0.464810 O\n0.192424 0.230994 0.107545 O\n0.807576 0.769006 0.892455 O\n0.399969 0.444077 0.124247 O\n0.600031 0.555923 0.875753 O\n0.007198 0.462232 0.121392 O\n0.992802 0.537768 0.878608 O\n0.273955 0.391911 0.960230 O\n0.726045 0.608089 0.039770 O\n0.206640 0.213177 0.310020 O\n0.793360 0.786823 0.689980 O\n0.845624 0.371437 0.405879 O\n0.154376 0.628563 0.594121 O\n0.618179 0.221342 0.847578 O\n0.381821 0.778658 0.152422 O\n0.520305 0.047067 0.106701 O\n0.479695 0.952933 0.893299 O\n0.919756 0.398654 0.693804 O\n0.080244 0.601346 0.306196 O\n0.190297 0.196279 0.713963 F\n0.809703 0.803721 0.286037 F\n0.270502 0.188530 0.524724 F\n0.729498 0.811470 0.475276 F\n0.004719 0.098921 0.929531 F\n0.995281 0.901079 0.070469 F\n0.659623 0.562980 0.228388 F\n0.340377 0.437020 0.771612 F\n0.413393 0.426674 0.432948 F\n0.586607 0.573326 0.567052 F\n0.681129 0.299778 0.206683 F\n0.318871 0.700222 0.793317 F\n0.161457 0.932973 0.726512 F\n0.838543 0.067027 0.273488 F\n0.772245 0.323757 0.018558 F\n0.227755 0.676243 0.981442 F\n",
"nsites": 78,
"nelements": 6,
"elements": [
"Ca",
"Al",
"P",
"H",
"O",
"F"
],
"chemical_system": "Al-Ca-F-H-O-P",
"density": 2.59480811268345,
"density_atomic": 0.0942972617237562,
"volume": 827.1714212497599,
"volume_molar": 6.386336835147832,
"formula_full": "Ca8 Al4 P4 H20 O26 F16",
"formula_reduced": "Ca4Al2P2H10O13F8",
"formula_anonymous": "A2B2C4D8E10F13",
"energy": -492.93432879,
"energy_per_atom": -6.319670881923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -467.6803287899999,
"band_gap": 5.421900000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017256,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.563000Z",
"spacegroup": 2
},
{
"id": "mp-769458",
"created_at": "2022-09-04T14:41:32.409058Z",
"structure_string": "Li24 Ti4 B12 O36\n1.0\n16.241162 0.000000 0.000000\n0.000000 6.521479 0.000000\n0.000000 1.837615 6.833113\nLi Ti B O\n24 4 12 36\ndirect\n0.004670 0.320950 0.067588 Li\n0.445563 0.414198 0.136390 Li\n0.495330 0.820950 0.067588 Li\n0.536605 0.053236 0.304858 Li\n0.054437 0.914198 0.136390 Li\n0.292124 0.362849 0.275626 Li\n0.963395 0.553236 0.304858 Li\n0.706715 0.045439 0.421611 Li\n0.030294 0.170065 0.458937 Li\n0.207876 0.862849 0.275626 Li\n0.793285 0.545439 0.421611 Li\n0.469706 0.670065 0.458937 Li\n0.530294 0.329935 0.541063 Li\n0.206715 0.454561 0.578389 Li\n0.792124 0.137151 0.724374 Li\n0.969706 0.829935 0.541063 Li\n0.293285 0.954561 0.578389 Li\n0.036605 0.446764 0.695142 Li\n0.707876 0.637151 0.724374 Li\n0.945563 0.085802 0.863610 Li\n0.463395 0.946764 0.695142 Li\n0.504670 0.179050 0.932412 Li\n0.554437 0.585802 0.863610 Li\n0.995330 0.679050 0.932412 Li\n0.813255 0.338463 0.076232 Ti\n0.686745 0.838463 0.076232 Ti\n0.313255 0.161537 0.923768 Ti\n0.186745 0.661537 0.923768 Ti\n0.638567 0.341907 0.082531 B\n0.861433 0.841907 0.082531 B\n0.124709 0.501197 0.281622 B\n0.880501 0.188708 0.431034 B\n0.375291 0.001197 0.281622 B\n0.619499 0.688708 0.431034 B\n0.380501 0.311292 0.568966 B\n0.624709 0.998803 0.718378 B\n0.119499 0.811292 0.568966 B\n0.875291 0.498803 0.718378 B\n0.138567 0.158093 0.917469 B\n0.361433 0.658093 0.917469 B\n0.328665 0.456765 0.990683 O\n0.421887 0.039455 0.110303 O\n0.554485 0.319760 0.098725 O\n0.692703 0.171576 0.123844 O\n0.171335 0.956765 0.990683 O\n0.078113 0.539455 0.110303 O\n0.294499 0.064050 0.249172 O\n0.945515 0.819760 0.098725 O\n0.807297 0.671576 0.123844 O\n0.927284 0.269454 0.262910 O\n0.205501 0.564050 0.249172 O\n0.572716 0.769454 0.262910 O\n0.797925 0.237308 0.407301 O\n0.417972 0.424334 0.399124 O\n0.590522 0.082614 0.537856 O\n0.090522 0.417386 0.462144 O\n0.702075 0.737308 0.407301 O\n0.917972 0.075666 0.600876 O\n0.082028 0.924334 0.399124 O\n0.297925 0.262692 0.592699 O\n0.909478 0.582614 0.537856 O\n0.409478 0.917386 0.462144 O\n0.582028 0.575666 0.600876 O\n0.202075 0.762692 0.592699 O\n0.427284 0.230546 0.737090 O\n0.794499 0.435950 0.750828 O\n0.072716 0.730546 0.737090 O\n0.192703 0.328424 0.876156 O\n0.054485 0.180240 0.901275 O\n0.705501 0.935950 0.750828 O\n0.921887 0.460545 0.889697 O\n0.828665 0.043235 0.009317 O\n0.307297 0.828424 0.876156 O\n0.445515 0.680240 0.901275 O\n0.578113 0.960545 0.889697 O\n0.671335 0.543235 0.009317 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Li",
"Ti",
"B",
"O"
],
"chemical_system": "B-Li-O-Ti",
"density": 2.440686122701448,
"density_atomic": 0.10501027385527303,
"volume": 723.7387086976319,
"volume_molar": 5.734811022681283,
"formula_full": "Li24 Ti4 B12 O36",
"formula_reduced": "Li6Ti(BO3)3",
"formula_anonymous": "AB3C6D9",
"energy": -537.49349136,
"energy_per_atom": -7.072282781052632,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -512.76149136,
"band_gap": 0.0257,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.6741096,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.828000Z",
"spacegroup": 14
},
{
"id": "mp-1100191",
"created_at": "2022-09-04T14:41:32.409964Z",
"structure_string": "Y1 Mg5\n1.0\n1.621577 6.260684 0.000000\n-1.621577 6.260684 0.000000\n0.000000 1.882515 7.358661\nY Mg\n1 5\ndirect\n0.612562 0.612562 0.273355 Y\n0.995893 0.995893 0.997884 Mg\n0.335726 0.335726 0.334818 Mg\n0.940987 0.940987 0.617132 Mg\n0.666565 0.666565 0.669959 Mg\n0.281601 0.281601 0.940184 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Y",
"Mg"
],
"chemical_system": "Mg-Y",
"density": 2.3386775964587203,
"density_atomic": 0.040157169967236166,
"volume": 149.41291940879648,
"volume_molar": 14.99642720070514,
"formula_full": "Y1 Mg5",
"formula_reduced": "YMg5",
"formula_anonymous": "AB5",
"energy": -14.4200792,
"energy_per_atom": -2.4033465333333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.4200792,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0411044,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.202000Z",
"spacegroup": 8
},
{
"id": "mp-1189526",
"created_at": "2022-09-04T14:41:32.411106Z",
"structure_string": "Mg6 B2 O12\n1.0\n4.550143 -7.881079 0.000000\n4.550143 7.881079 0.000000\n0.000000 0.000000 3.206191\nMg B O\n6 2 12\ndirect\n0.663855 0.630592 0.750000 Mg\n0.966737 0.336145 0.750000 Mg\n0.369408 0.033263 0.750000 Mg\n0.336145 0.369408 0.250000 Mg\n0.033263 0.663855 0.250000 Mg\n0.630592 0.966737 0.250000 Mg\n0.666667 0.333333 0.250000 B\n0.333333 0.666667 0.750000 B\n0.906388 0.684104 0.750000 O\n0.777716 0.093612 0.750000 O\n0.315896 0.222284 0.750000 O\n0.093612 0.315896 0.250000 O\n0.222284 0.906388 0.250000 O\n0.684104 0.777716 0.250000 O\n0.596486 0.438988 0.250000 O\n0.842502 0.403514 0.250000 O\n0.561012 0.157498 0.250000 O\n0.403514 0.561012 0.750000 O\n0.157498 0.596486 0.750000 O\n0.438988 0.842502 0.750000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Mg",
"B",
"O"
],
"chemical_system": "B-Mg-O",
"density": 2.5956802321280126,
"density_atomic": 0.0869760905219733,
"volume": 229.9482522147541,
"volume_molar": 6.923903711766155,
"formula_full": "Mg6 B2 O12",
"formula_reduced": "Mg3BO6",
"formula_anonymous": "AB3C6",
"energy": -129.44406579,
"energy_per_atom": -6.4722032894999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.20006579,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0002741,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.746000Z",
"spacegroup": 176
},
{
"id": "mp-21584",
"created_at": "2022-09-04T14:41:32.415480Z",
"structure_string": "Ta22 Co4 Se16\n1.0\n3.437778 0.000000 0.000000\n0.000000 12.194713 0.000000\n0.000000 0.000000 19.641195\nTa Co Se\n22 4 16\ndirect\n0.500000 0.820052 0.053388 Ta\n0.500000 0.179948 0.946612 Ta\n0.000000 0.679948 0.553388 Ta\n0.000000 0.320052 0.446612 Ta\n0.500000 0.446143 0.742285 Ta\n0.500000 0.553857 0.257715 Ta\n0.000000 0.946143 0.757715 Ta\n0.000000 0.053857 0.242285 Ta\n0.500000 0.060706 0.115792 Ta\n0.500000 0.939294 0.884208 Ta\n0.000000 0.560706 0.384208 Ta\n0.000000 0.439294 0.615792 Ta\n0.500000 0.174036 0.353176 Ta\n0.500000 0.825964 0.646824 Ta\n0.000000 0.674036 0.146824 Ta\n0.000000 0.325964 0.853176 Ta\n0.500000 0.152595 0.788409 Ta\n0.500000 0.847405 0.211591 Ta\n0.000000 0.652595 0.711591 Ta\n0.000000 0.347405 0.288409 Ta\n0.500000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.000000 0.093421 0.871583 Co\n0.000000 0.906579 0.128417 Co\n0.500000 0.593421 0.628417 Co\n0.500000 0.406579 0.371583 Co\n0.500000 0.295607 0.554756 Se\n0.500000 0.704393 0.445244 Se\n0.000000 0.795607 0.945244 Se\n0.000000 0.204393 0.054756 Se\n0.500000 0.040323 0.674384 Se\n0.500000 0.959677 0.325616 Se\n0.000000 0.540323 0.825616 Se\n0.000000 0.459677 0.174384 Se\n0.500000 0.390053 0.945740 Se\n0.500000 0.609947 0.054260 Se\n0.000000 0.890053 0.554260 Se\n0.000000 0.109947 0.445740 Se\n0.000000 0.283723 0.714299 Se\n0.000000 0.716277 0.285701 Se\n0.500000 0.783723 0.785701 Se\n0.500000 0.216277 0.214299 Se\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Ta",
"Co",
"Se"
],
"chemical_system": "Co-Se-Ta",
"density": 11.05116513072484,
"density_atomic": 0.05100725723726839,
"volume": 823.4122412156039,
"volume_molar": 11.806439095493907,
"formula_full": "Ta22 Co4 Se16",
"formula_reduced": "Ta11(CoSe4)2",
"formula_anonymous": "A2B8C11",
"energy": -376.4738462300001,
"energy_per_atom": -8.963663005476192,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -368.92184623,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8697299,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:26.206000Z",
"spacegroup": 58
},
{
"id": "mp-758616",
"created_at": "2022-09-04T14:41:32.347382Z",
"structure_string": "Li4 Cu4 P4 O16\n1.0\n5.059459 0.000000 0.000000\n0.000000 6.835758 0.000000\n0.000000 0.000000 10.112097\nLi Cu P O\n4 4 4 16\ndirect\n0.242419 0.012011 0.647052 Li\n0.742419 0.512011 0.852948 Li\n0.242419 0.487989 0.147052 Li\n0.742419 0.987989 0.352948 Li\n0.248072 0.509446 0.666962 Cu\n0.748072 0.009446 0.833038 Cu\n0.248072 0.990554 0.166962 Cu\n0.748072 0.490554 0.333038 Cu\n0.750884 0.266851 0.594438 P\n0.250884 0.766851 0.905562 P\n0.750884 0.233149 0.094438 P\n0.250884 0.733149 0.405562 P\n0.194813 0.743425 0.556878 O\n0.052368 0.264703 0.623465 O\n0.623862 0.078468 0.653294 O\n0.633527 0.452271 0.660689 O\n0.133527 0.952271 0.839311 O\n0.123862 0.578468 0.846706 O\n0.552368 0.764703 0.876535 O\n0.694813 0.243425 0.943122 O\n0.194813 0.756575 0.056878 O\n0.052368 0.235297 0.123465 O\n0.623862 0.421532 0.153294 O\n0.633527 0.047729 0.160689 O\n0.133527 0.547729 0.339311 O\n0.123862 0.921532 0.346706 O\n0.552368 0.735297 0.376535 O\n0.694813 0.256575 0.443122 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 3.1424315191607226,
"density_atomic": 0.08006192797019475,
"volume": 349.7292746987528,
"volume_molar": 7.521853286173557,
"formula_full": "Li4 Cu4 P4 O16",
"formula_reduced": "LiCuPO4",
"formula_anonymous": "ABCD4",
"energy": -185.84259593,
"energy_per_atom": -6.637235568928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.85059593,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.000019,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.872000Z",
"spacegroup": 33
},
{
"id": "mp-707483",
"created_at": "2022-09-04T14:41:32.351947Z",
"structure_string": "Ti4 P8 H16 O36\n1.0\n5.058592 0.000000 0.000000\n0.000000 8.755824 0.000000\n0.000000 5.576975 15.461821\nTi P H O\n4 8 16 36\ndirect\n0.752138 0.241365 0.011308 Ti\n0.747862 0.241365 0.511308 Ti\n0.247862 0.758635 0.988692 Ti\n0.252138 0.758635 0.488692 Ti\n0.252460 0.004495 0.107502 P\n0.247540 0.004495 0.607502 P\n0.747540 0.995505 0.892498 P\n0.752460 0.995505 0.392498 P\n0.744329 0.532041 0.098598 P\n0.755671 0.532041 0.598598 P\n0.255671 0.467959 0.901402 P\n0.244329 0.467959 0.401402 P\n0.424418 0.848083 0.229753 H\n0.075582 0.848083 0.729753 H\n0.575582 0.151917 0.770247 H\n0.924418 0.151917 0.270247 H\n0.734403 0.579035 0.222637 H\n0.765597 0.579035 0.722637 H\n0.265597 0.420965 0.777363 H\n0.234403 0.420965 0.277363 H\n0.381270 0.196660 0.250223 H\n0.118730 0.196660 0.750223 H\n0.618730 0.803340 0.749777 H\n0.881270 0.803340 0.249777 H\n0.195493 0.300660 0.175241 H\n0.304507 0.300660 0.675241 H\n0.804507 0.699340 0.824759 H\n0.695493 0.699340 0.324759 H\n0.331638 0.886019 0.060978 O\n0.168362 0.886019 0.560978 O\n0.668362 0.113981 0.939022 O\n0.831638 0.113981 0.439022 O\n0.966732 0.064074 0.088991 O\n0.533268 0.064074 0.588991 O\n0.033268 0.935926 0.911009 O\n0.466732 0.935926 0.411009 O\n0.447527 0.147824 0.086538 O\n0.052473 0.147824 0.586538 O\n0.552473 0.852176 0.913462 O\n0.947527 0.852176 0.413462 O\n0.254621 0.908837 0.208563 O\n0.245379 0.908837 0.708563 O\n0.745379 0.091163 0.791437 O\n0.754621 0.091163 0.291437 O\n0.937540 0.673323 0.058667 O\n0.562460 0.673323 0.558667 O\n0.062460 0.326677 0.941333 O\n0.437540 0.326677 0.441333 O\n0.462646 0.580008 0.063639 O\n0.037354 0.580008 0.563639 O\n0.537354 0.419992 0.936361 O\n0.962646 0.419992 0.436361 O\n0.835423 0.375337 0.084309 O\n0.664577 0.375337 0.584309 O\n0.164577 0.624663 0.915691 O\n0.335423 0.624663 0.415691 O\n0.746294 0.486463 0.199831 O\n0.753706 0.486463 0.699831 O\n0.253706 0.513537 0.800169 O\n0.246294 0.513537 0.300169 O\n0.215054 0.258659 0.238481 O\n0.284946 0.258659 0.738481 O\n0.784946 0.741341 0.761519 O\n0.715054 0.741341 0.261519 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ti",
"P",
"H",
"O"
],
"chemical_system": "H-O-P-Ti",
"density": 2.5007688608829035,
"density_atomic": 0.09345287285729977,
"volume": 684.8371595566294,
"volume_molar": 6.4440402695759404,
"formula_full": "Ti4 P8 H16 O36",
"formula_reduced": "TiP2H4O9",
"formula_anonymous": "AB2C4D9",
"energy": -456.54756669000005,
"energy_per_atom": -7.133555729531251,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -431.81556669,
"band_gap": 2.8135,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006714,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.704000Z",
"spacegroup": 14
},
{
"id": "mp-1203477",
"created_at": "2022-09-04T14:41:32.353697Z",
"structure_string": "Ce4 Si2 Pd28\n1.0\n9.000433 0.000000 0.000000\n0.000000 9.000433 0.000000\n0.000000 0.000000 7.035294\nCe Si Pd\n4 2 28\ndirect\n0.500000 0.000000 0.936369 Ce\n0.000000 0.500000 0.063631 Ce\n0.000000 0.000000 0.500000 Ce\n0.500000 0.500000 0.500000 Ce\n0.500000 0.000000 0.449847 Si\n0.000000 0.500000 0.550153 Si\n0.334612 0.834612 0.615483 Pd\n0.334612 0.165388 0.615483 Pd\n0.665388 0.834612 0.615483 Pd\n0.665388 0.165388 0.615483 Pd\n0.165388 0.665388 0.384517 Pd\n0.165388 0.334612 0.384517 Pd\n0.834612 0.665388 0.384517 Pd\n0.834612 0.334612 0.384517 Pd\n0.500000 0.769127 0.260234 Pd\n0.500000 0.230873 0.260234 Pd\n0.269127 0.000000 0.260234 Pd\n0.730873 0.000000 0.260234 Pd\n0.000000 0.730873 0.739766 Pd\n0.000000 0.269127 0.739766 Pd\n0.230873 0.500000 0.739766 Pd\n0.769127 0.500000 0.739766 Pd\n0.500000 0.349627 0.850909 Pd\n0.500000 0.650373 0.850909 Pd\n0.849627 0.000000 0.850909 Pd\n0.150373 0.000000 0.850909 Pd\n0.000000 0.150373 0.149091 Pd\n0.000000 0.849627 0.149091 Pd\n0.650373 0.500000 0.149091 Pd\n0.349627 0.500000 0.149091 Pd\n0.250000 0.750000 0.000000 Pd\n0.250000 0.250000 0.000000 Pd\n0.750000 0.750000 0.000000 Pd\n0.750000 0.250000 0.000000 Pd\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Ce",
"Si",
"Pd"
],
"chemical_system": "Ce-Pd-Si",
"density": 10.478700436786937,
"density_atomic": 0.05965816066245237,
"volume": 569.9136484004762,
"volume_molar": 10.094412387390635,
"formula_full": "Ce4 Si2 Pd28",
"formula_reduced": "Ce2SiPd14",
"formula_anonymous": "AB2C14",
"energy": -199.29045274,
"energy_per_atom": -5.861483904117647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.29045274,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029796,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.992000Z",
"spacegroup": 129
},
{
"id": "mp-686801",
"created_at": "2022-09-04T14:41:32.355643Z",
"structure_string": "Al6 Zn1 P4 H16 O28\n1.0\n8.755204 0.000000 0.000000\n3.897181 7.907115 0.000000\n3.260329 1.659691 8.772193\nAl Zn P H O\n6 1 4 16 28\ndirect\n0.242914 0.713769 0.839677 Al\n0.692225 0.914717 0.293586 Al\n0.837568 0.596136 0.451319 Al\n0.162432 0.403864 0.548681 Al\n0.307775 0.085283 0.706414 Al\n0.757086 0.286231 0.160323 Al\n0.000000 0.000000 0.000000 Zn\n0.596898 0.194943 0.648682 P\n0.476203 0.613005 0.178385 P\n0.523797 0.386995 0.821615 P\n0.403102 0.805057 0.351318 P\n0.864230 0.509876 0.726300 H\n0.213413 0.636323 0.606842 H\n0.330125 0.134188 0.415671 H\n0.963175 0.321117 0.269412 H\n0.732283 0.464671 0.503607 H\n0.816024 0.737616 0.098754 H\n0.884810 0.943248 0.822371 H\n0.877869 0.141450 0.620412 H\n0.122131 0.858550 0.379588 H\n0.115190 0.056752 0.177629 H\n0.183976 0.262384 0.901246 H\n0.267717 0.535329 0.496393 H\n0.036825 0.678883 0.730588 H\n0.669875 0.865812 0.584329 H\n0.786587 0.363677 0.393158 H\n0.135770 0.490124 0.273700 H\n0.198955 0.921142 0.323413 O\n0.254595 0.783365 0.010105 O\n0.291182 0.645027 0.149617 O\n0.137300 0.714930 0.685129 O\n0.209079 0.514745 0.963238 O\n0.476674 0.953816 0.274065 O\n0.461418 0.576504 0.738021 O\n0.777984 0.815306 0.998137 O\n0.068639 0.138726 0.086463 O\n0.818010 0.705248 0.260012 O\n0.384057 0.385102 0.988254 O\n0.689345 0.822941 0.493674 O\n0.925346 0.539449 0.621324 O\n0.202516 0.939702 0.778260 O\n0.797484 0.060298 0.221740 O\n0.074654 0.460551 0.378676 O\n0.310655 0.177059 0.506326 O\n0.615943 0.614898 0.011746 O\n0.181990 0.294752 0.739988 O\n0.931361 0.861274 0.913537 O\n0.222016 0.184694 0.001863 O\n0.538582 0.423496 0.261979 O\n0.523326 0.046184 0.725935 O\n0.790921 0.485255 0.036762 O\n0.862700 0.285070 0.314871 O\n0.708818 0.354973 0.850383 O\n0.745405 0.216635 0.989895 O\n0.801045 0.078858 0.676587 O\n",
"nsites": 55,
"nelements": 5,
"elements": [
"Al",
"Zn",
"P",
"H",
"O"
],
"chemical_system": "Al-H-O-P-Zn",
"density": 2.2293379623680947,
"density_atomic": 0.09056704259317018,
"volume": 607.2849286584483,
"volume_molar": 6.649373312377697,
"formula_full": "Al6 Zn1 P4 H16 O28",
"formula_reduced": "Al6ZnP4(H4O7)4",
"formula_anonymous": "AB4C6D16E28",
"energy": -325.19222505,
"energy_per_atom": -5.91258591,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -305.95622505,
"band_gap": 2.2676,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001331,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.904000Z",
"spacegroup": 2
},
{
"id": "mp-573119",
"created_at": "2022-09-04T14:41:32.361451Z",
"structure_string": "Bi4 Rh4 O12\n1.0\n5.440072 0.000000 0.000000\n0.000000 5.921280 0.000000\n0.000000 0.000000 7.812214\nBi Rh O\n4 4 12\ndirect\n0.017390 0.933323 0.750000 Bi\n0.482610 0.433323 0.750000 Bi\n0.982610 0.066677 0.250000 Bi\n0.517390 0.566677 0.250000 Bi\n0.000000 0.500000 0.500000 Rh\n0.000000 0.500000 0.000000 Rh\n0.500000 0.000000 0.500000 Rh\n0.500000 0.000000 0.000000 Rh\n0.674310 0.312630 0.046687 O\n0.674310 0.312630 0.453313 O\n0.325690 0.687370 0.953313 O\n0.879414 0.546112 0.750000 O\n0.825690 0.812630 0.046687 O\n0.825690 0.812630 0.453313 O\n0.379414 0.953888 0.250000 O\n0.620586 0.046112 0.750000 O\n0.325690 0.687370 0.546687 O\n0.174310 0.187370 0.953313 O\n0.174310 0.187370 0.546687 O\n0.120586 0.453888 0.250000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Bi",
"Rh",
"O"
],
"chemical_system": "Bi-O-Rh",
"density": 9.498988703250447,
"density_atomic": 0.07947592998467093,
"volume": 251.64851803379383,
"volume_molar": 7.5773139882245255,
"formula_full": "Bi4 Rh4 O12",
"formula_reduced": "BiRhO3",
"formula_anonymous": "ABC3",
"energy": -131.33007107,
"energy_per_atom": -6.5665035535000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.08607107,
"band_gap": 0.4103000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028722,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.689000Z",
"spacegroup": 62
},
{
"id": "mp-21221",
"created_at": "2022-09-04T14:41:51.176898Z",
"structure_string": "Pr1 Fe2 Ge2\n1.0\n-2.026992 2.026992 5.412829\n2.026992 -2.026992 5.412829\n2.026992 2.026992 -5.412829\nPr Fe Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.250000 0.750000 0.500000 Fe\n0.750000 0.250000 0.500000 Fe\n0.622462 0.622462 0.000000 Ge\n0.377538 0.377538 0.000000 Ge\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Pr",
"Fe",
"Ge"
],
"chemical_system": "Fe-Ge-Pr",
"density": 7.426946128732558,
"density_atomic": 0.05620586506884834,
"volume": 88.95868774326918,
"volume_molar": 10.714434788297073,
"formula_full": "Pr1 Fe2 Ge2",
"formula_reduced": "Pr(FeGe)2",
"formula_anonymous": "AB2C2",
"energy": -33.09418807,
"energy_per_atom": -6.618837614,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.09418807,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.7089088,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.933000Z",
"spacegroup": 139
},
{
"id": "mp-763490",
"created_at": "2022-09-04T14:41:32.371166Z",
"structure_string": "Li4 Ti3 Nb3 Cr2 O16\n1.0\n2.982726 5.211534 0.000000\n-2.982726 5.211534 0.000000\n0.000000 0.102827 9.938898\nLi Ti Nb Cr O\n4 3 3 2 16\ndirect\n0.665860 0.665860 0.899687 Li\n0.011480 0.011480 0.993381 Li\n0.006249 0.006249 0.496985 Li\n0.331043 0.331043 0.391101 Li\n0.831240 0.338138 0.216664 Ti\n0.338138 0.831240 0.216664 Ti\n0.164981 0.164981 0.718303 Ti\n0.833612 0.833612 0.211389 Nb\n0.640587 0.187420 0.709827 Nb\n0.187420 0.640587 0.709827 Nb\n0.669368 0.669368 0.483702 Cr\n0.332260 0.332260 0.989365 Cr\n0.832546 0.330592 0.602287 O\n0.521350 0.521350 0.334861 O\n0.664797 0.664797 0.104522 O\n0.005768 0.005768 0.316350 O\n0.000711 0.000711 0.812273 O\n0.330592 0.832546 0.602287 O\n0.960863 0.517980 0.338767 O\n0.517980 0.960863 0.338767 O\n0.163133 0.163133 0.107280 O\n0.836765 0.836765 0.595807 O\n0.477521 0.034254 0.834217 O\n0.034254 0.477521 0.834217 O\n0.312546 0.312546 0.588167 O\n0.678395 0.165694 0.103770 O\n0.483286 0.483286 0.853692 O\n0.165694 0.678395 0.103770 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Nb",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Nb-O-Ti",
"density": 4.353341470354769,
"density_atomic": 0.09061724758094444,
"volume": 308.99194962845036,
"volume_molar": 6.64568933703342,
"formula_full": "Li4 Ti3 Nb3 Cr2 O16",
"formula_reduced": "Li4Ti3Nb3Cr2O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -238.73994975000005,
"energy_per_atom": -8.526426776785716,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -223.74994975,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.4807553,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.787000Z",
"spacegroup": 8
}
]
}