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=energy_above_hull&page=10412",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=10410",
"results": [
{
"id": "mp-738389",
"created_at": "2022-09-04T14:47:05.220633Z",
"structure_string": "Rb16 Li4 S16 O64\n1.0\n7.815059 0.000000 0.000000\n0.000000 7.815059 0.000000\n0.000000 0.000000 30.245802\nRb Li S O\n16 4 16 64\ndirect\n0.881862 0.940797 0.464775 Rb\n0.118138 0.059203 0.964775 Rb\n0.940797 0.118138 0.214775 Rb\n0.059203 0.881862 0.714775 Rb\n0.390613 0.630420 0.454742 Rb\n0.609387 0.369580 0.954742 Rb\n0.630420 0.609387 0.204742 Rb\n0.369580 0.390613 0.704742 Rb\n0.982362 0.465906 0.833997 Rb\n0.017638 0.534094 0.333997 Rb\n0.465906 0.017638 0.583997 Rb\n0.534094 0.982362 0.083997 Rb\n0.476361 0.778079 0.826355 Rb\n0.523639 0.221921 0.326355 Rb\n0.778079 0.523639 0.576355 Rb\n0.221921 0.476361 0.076355 Rb\n0.870395 0.719618 0.020058 Li\n0.129605 0.280382 0.520058 Li\n0.719618 0.129605 0.770058 Li\n0.280382 0.870395 0.270058 Li\n0.127847 0.541282 0.953815 S\n0.872153 0.458718 0.453815 S\n0.541282 0.872153 0.703815 S\n0.458718 0.127847 0.203815 S\n0.120897 0.595092 0.206812 S\n0.879103 0.404908 0.706812 S\n0.595092 0.879103 0.956812 S\n0.404908 0.120897 0.456812 S\n0.992574 0.962457 0.835566 S\n0.007426 0.037543 0.335566 S\n0.962457 0.007426 0.585566 S\n0.037543 0.992574 0.085566 S\n0.700518 0.457972 0.083770 S\n0.299482 0.542028 0.583770 S\n0.457972 0.299482 0.833770 S\n0.542028 0.700518 0.333770 S\n0.251394 0.426395 0.975919 O\n0.748606 0.573605 0.475919 O\n0.426395 0.748606 0.725919 O\n0.573605 0.251394 0.225919 O\n0.203456 0.616924 0.912590 O\n0.796544 0.383076 0.412590 O\n0.616924 0.796544 0.662590 O\n0.383076 0.203456 0.162590 O\n0.073606 0.678812 0.984557 O\n0.926394 0.321188 0.484557 O\n0.678812 0.926394 0.734557 O\n0.321188 0.073606 0.234557 O\n0.977587 0.440503 0.937269 O\n0.022413 0.559497 0.437269 O\n0.440503 0.022413 0.687269 O\n0.559497 0.977587 0.187269 O\n0.254735 0.658134 0.237701 O\n0.745265 0.341866 0.737701 O\n0.658134 0.745265 0.987701 O\n0.341866 0.254735 0.487701 O\n0.020423 0.739670 0.187140 O\n0.979577 0.260330 0.687140 O\n0.739670 0.979577 0.937140 O\n0.260330 0.020423 0.437140 O\n0.996639 0.485578 0.231017 O\n0.003361 0.514422 0.731017 O\n0.485578 0.003361 0.981017 O\n0.514422 0.996639 0.481017 O\n0.202539 0.501388 0.169633 O\n0.797461 0.498612 0.669633 O\n0.501388 0.797461 0.919633 O\n0.498612 0.202539 0.419633 O\n0.109044 0.835351 0.814614 O\n0.890956 0.164649 0.314614 O\n0.835351 0.890956 0.564614 O\n0.164649 0.109044 0.064614 O\n0.847259 0.864194 0.855594 O\n0.152741 0.135806 0.355594 O\n0.864194 0.152741 0.605594 O\n0.135806 0.847259 0.105594 O\n0.078922 0.056395 0.871984 O\n0.921078 0.943605 0.371984 O\n0.056395 0.921078 0.621984 O\n0.943605 0.078922 0.121984 O\n0.931562 0.086111 0.801697 O\n0.068438 0.913889 0.301697 O\n0.086111 0.068438 0.551697 O\n0.913889 0.931562 0.051697 O\n0.597549 0.607674 0.099888 O\n0.402451 0.392326 0.599888 O\n0.607674 0.402451 0.849888 O\n0.392326 0.597549 0.349888 O\n0.844646 0.514205 0.055368 O\n0.155354 0.485795 0.555368 O\n0.514205 0.155354 0.805368 O\n0.485795 0.844646 0.305368 O\n0.767493 0.379521 0.125704 O\n0.232507 0.620479 0.625704 O\n0.379521 0.232507 0.875704 O\n0.620479 0.767493 0.375704 O\n0.589516 0.337054 0.059556 O\n0.410484 0.662946 0.559556 O\n0.337054 0.410484 0.809556 O\n0.662946 0.589516 0.309556 O\n",
"nsites": 100,
"nelements": 4,
"elements": [
"Rb",
"Li",
"S",
"O"
],
"chemical_system": "Li-O-Rb-S",
"density": 2.6358489849813647,
"density_atomic": 0.05413403171552617,
"volume": 1847.266808529966,
"volume_molar": 11.124500742243423,
"formula_full": "Rb16 Li4 S16 O64",
"formula_reduced": "Rb4Li(SO4)4",
"formula_anonymous": "AB4C4D16",
"energy": -606.0806090599999,
"energy_per_atom": -6.060806090599999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -562.11260906,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.2969298,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:55.091000Z",
"spacegroup": 76
},
{
"id": "mp-1312877",
"created_at": "2022-09-04T14:47:05.263756Z",
"structure_string": "Li8 V4 O4 F16\n1.0\n0.004773 0.007124 3.700982\n-4.998410 10.220609 -1.836671\n-9.993623 -0.000763 -0.012784\nLi V O F\n8 4 4 16\ndirect\n0.962259 0.921342 0.903934 Li\n0.458664 0.921266 0.403859 Li\n0.204618 0.421515 0.924676 Li\n0.704866 0.421309 0.424724 Li\n0.616243 0.248416 0.192830 Li\n0.125807 0.248479 0.692964 Li\n0.370969 0.748654 0.808475 Li\n0.877475 0.748337 0.308661 Li\n0.319274 0.559041 0.582095 V\n0.571812 0.059165 0.608804 V\n0.817674 0.558930 0.082023 V\n0.985568 0.059022 0.109021 V\n0.281355 0.567680 0.057142 O\n0.783348 0.567848 0.557179 O\n0.530424 0.067832 0.125041 O\n0.035531 0.068028 0.625009 O\n0.554089 0.123932 0.398775 F\n0.066383 0.123666 0.898977 F\n0.300237 0.623743 0.727342 F\n0.798905 0.623655 0.227324 F\n0.693518 0.390754 0.250576 F\n0.195269 0.390849 0.750636 F\n0.447812 0.890986 0.608435 F\n0.947842 0.890824 0.108720 F\n0.474307 0.951703 0.829124 F\n0.976696 0.951655 0.329356 F\n0.718329 0.451569 0.969117 F\n0.219348 0.451671 0.469170 F\n0.863402 0.736965 0.903879 F\n0.366034 0.737028 0.403891 F\n0.115448 0.236990 0.109122 F\n0.616486 0.237142 0.609125 F\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 2.7543492521600728,
"density_atomic": 0.08461904225913042,
"volume": 378.16547133688687,
"volume_molar": 7.116767809257745,
"formula_full": "Li8 V4 O4 F16",
"formula_reduced": "Li2VOF4",
"formula_anonymous": "ABC2D4",
"energy": -198.90022931,
"energy_per_atom": -6.2156321659375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.96022931,
"band_gap": 2.0691,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.544000Z",
"spacegroup": 1
},
{
"id": "mp-1391114",
"created_at": "2022-09-04T14:47:05.275085Z",
"structure_string": "V1 Cr1 P2 O8 F2\n1.0\n5.101993 0.000000 0.000000\n-0.592033 5.258361 0.000000\n-2.100108 -2.692702 6.478487\nV Cr P O F\n1 1 2 8 2\ndirect\n0.000000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 Cr\n0.673110 0.359180 0.754960 P\n0.326890 0.640820 0.245040 P\n0.356182 0.222545 0.914138 O\n0.740901 0.222370 0.597850 O\n0.692177 0.662595 0.668025 O\n0.129986 0.698040 0.117790 O\n0.870014 0.301960 0.882210 O\n0.307823 0.337405 0.331975 O\n0.259099 0.777630 0.402150 O\n0.643818 0.777455 0.085862 O\n0.886730 0.053706 0.256141 F\n0.113270 0.946294 0.743859 F\n",
"nsites": 14,
"nelements": 5,
"elements": [
"V",
"Cr",
"P",
"O",
"F"
],
"chemical_system": "Cr-F-O-P-V",
"density": 3.161200192962499,
"density_atomic": 0.08054974824815951,
"volume": 173.8056332202117,
"volume_molar": 7.47629991523605,
"formula_full": "V1 Cr1 P2 O8 F2",
"formula_reduced": "VCrP2(O4F)2",
"formula_anonymous": "ABC2D2E8",
"energy": -78.1086425,
"energy_per_atom": -5.57918875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.9896425,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.6108381,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.266000Z",
"spacegroup": 2
},
{
"id": "mp-1212659",
"created_at": "2022-09-04T14:47:05.224660Z",
"structure_string": "K6 Na2 Fe7 O38\n1.0\n6.735458 -6.552412 0.000000\n6.735458 6.552412 0.000000\n0.361118 0.000000 9.389893\nK Na Fe O\n6 2 7 38\ndirect\n0.357963 0.357536 0.865419 K\n0.357536 0.865419 0.357963 K\n0.642037 0.134581 0.642464 K\n0.865419 0.357963 0.357536 K\n0.642464 0.642037 0.134581 K\n0.134581 0.642464 0.642037 K\n0.246493 0.246493 0.246493 Na\n0.753507 0.753507 0.753507 Na\n0.234840 0.765160 0.000000 Fe\n0.765160 0.000000 0.234840 Fe\n0.000000 0.234840 0.765160 Fe\n0.000000 0.000000 0.000000 Fe\n0.751284 0.248716 0.000000 Fe\n0.248716 0.000000 0.751284 Fe\n0.000000 0.751284 0.248716 Fe\n0.109410 0.467223 0.108554 O\n0.467223 0.108554 0.109410 O\n0.890590 0.891446 0.532777 O\n0.108554 0.109410 0.467223 O\n0.532777 0.890590 0.891446 O\n0.891446 0.532777 0.890590 O\n0.433802 0.414610 0.249691 O\n0.414610 0.249691 0.433802 O\n0.566198 0.750309 0.585390 O\n0.249691 0.433802 0.414610 O\n0.585390 0.566198 0.750309 O\n0.750309 0.585390 0.566198 O\n0.399944 0.399944 0.399944 O\n0.600056 0.600056 0.600056 O\n0.900065 0.397403 0.905036 O\n0.397403 0.905036 0.900065 O\n0.099935 0.094964 0.602597 O\n0.905036 0.900065 0.397403 O\n0.602597 0.099935 0.094964 O\n0.094964 0.602597 0.099935 O\n0.367131 0.129282 0.706515 O\n0.129282 0.706515 0.367131 O\n0.632869 0.293485 0.870718 O\n0.706515 0.367131 0.129282 O\n0.870718 0.632869 0.293485 O\n0.293485 0.870718 0.632869 O\n0.134694 0.133905 0.886709 O\n0.133905 0.886709 0.134694 O\n0.865306 0.113291 0.866095 O\n0.886709 0.134694 0.133905 O\n0.866095 0.865306 0.113291 O\n0.113291 0.866095 0.865306 O\n0.112624 0.365032 0.692467 O\n0.365032 0.692467 0.112624 O\n0.887376 0.307533 0.634968 O\n0.692467 0.112624 0.365032 O\n0.634968 0.887376 0.307533 O\n0.307533 0.634968 0.887376 O\n",
"nsites": 53,
"nelements": 4,
"elements": [
"K",
"Na",
"Fe",
"O"
],
"chemical_system": "Fe-K-Na-O",
"density": 2.5634058096699706,
"density_atomic": 0.06394651796862857,
"volume": 828.8176070196846,
"volume_molar": 9.417464705356423,
"formula_full": "K6 Na2 Fe7 O38",
"formula_reduced": "K6Na2Fe7O38",
"formula_anonymous": "A2B6C7D38",
"energy": -277.01408547,
"energy_per_atom": -5.226680857924528,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -261.22208547,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.0082788,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.130000Z",
"spacegroup": 155
},
{
"id": "mp-779358",
"created_at": "2022-09-04T14:47:05.235521Z",
"structure_string": "Na24 V8 O32\n1.0\n9.221987 0.000000 0.000000\n0.000000 9.772068 0.000000\n0.000000 0.000000 10.704870\nNa V O\n24 8 32\ndirect\n0.038578 0.622689 0.598324 Na\n0.038578 0.122689 0.901676 Na\n0.115145 0.540391 0.140141 Na\n0.115145 0.040391 0.359859 Na\n0.221965 0.233525 0.623998 Na\n0.221965 0.733525 0.876002 Na\n0.278035 0.233525 0.123998 Na\n0.278035 0.733525 0.376002 Na\n0.384855 0.040391 0.859859 Na\n0.384855 0.540391 0.640141 Na\n0.461422 0.622689 0.098324 Na\n0.461422 0.122689 0.401676 Na\n0.538578 0.877311 0.598324 Na\n0.538578 0.377311 0.901676 Na\n0.615145 0.459609 0.359859 Na\n0.615145 0.959609 0.140141 Na\n0.721965 0.266475 0.623998 Na\n0.721965 0.766475 0.876002 Na\n0.778035 0.266475 0.123998 Na\n0.778035 0.766475 0.376002 Na\n0.884855 0.959609 0.640141 Na\n0.884855 0.459609 0.859859 Na\n0.961422 0.877311 0.098324 Na\n0.961422 0.377311 0.401676 Na\n0.208708 0.403685 0.880288 V\n0.208708 0.903685 0.619712 V\n0.291292 0.903685 0.119712 V\n0.291292 0.403685 0.380288 V\n0.708708 0.096315 0.880288 V\n0.708708 0.596315 0.619712 V\n0.791292 0.596315 0.119712 V\n0.791292 0.096315 0.380288 V\n0.086332 0.348662 0.994850 O\n0.086332 0.848662 0.505150 O\n0.119469 0.975408 0.746893 O\n0.119469 0.475408 0.753107 O\n0.176958 0.024656 0.054095 O\n0.176958 0.524656 0.445905 O\n0.188734 0.764574 0.170983 O\n0.188734 0.264574 0.329017 O\n0.311266 0.264574 0.829017 O\n0.311266 0.764574 0.670983 O\n0.323042 0.024656 0.554095 O\n0.323042 0.524656 0.945905 O\n0.380531 0.975408 0.246893 O\n0.380531 0.475408 0.253107 O\n0.413668 0.348662 0.494850 O\n0.413668 0.848662 0.005150 O\n0.586332 0.651338 0.505150 O\n0.586332 0.151338 0.994850 O\n0.619469 0.524592 0.746893 O\n0.619469 0.024592 0.753107 O\n0.676958 0.475344 0.054095 O\n0.676958 0.975344 0.445905 O\n0.688734 0.235426 0.329017 O\n0.688734 0.735426 0.170983 O\n0.811266 0.735426 0.670983 O\n0.811266 0.235426 0.829017 O\n0.823042 0.975344 0.945905 O\n0.823042 0.475344 0.554095 O\n0.880531 0.524592 0.246893 O\n0.880531 0.024592 0.253107 O\n0.913668 0.651338 0.005150 O\n0.913668 0.151338 0.494850 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Na",
"V",
"O"
],
"chemical_system": "Na-O-V",
"density": 2.5324931851854116,
"density_atomic": 0.06634185187864211,
"volume": 964.7002335279092,
"volume_molar": 9.077438433609283,
"formula_full": "Na24 V8 O32",
"formula_reduced": "Na3VO4",
"formula_anonymous": "AB3C4",
"energy": -406.61181864,
"energy_per_atom": -6.35330966625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -371.02781864,
"band_gap": 4.0157,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.343000Z",
"spacegroup": 61
},
{
"id": "mp-1216603",
"created_at": "2022-09-04T14:47:05.266567Z",
"structure_string": "Tm2 Fe1 Si4\n1.0\n0.000000 0.000000 3.958633\n4.065324 0.000000 0.000000\n2.032662 7.450682 0.000000\nTm Fe Si\n2 1 4\ndirect\n0.250000 0.897341 0.205318 Tm\n0.750000 0.099940 0.800119 Tm\n0.250000 0.693645 0.612709 Fe\n0.250000 0.543016 0.913968 Si\n0.750000 0.435426 0.129148 Si\n0.250000 0.256950 0.486101 Si\n0.750000 0.757682 0.484636 Si\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Tm",
"Fe",
"Si"
],
"chemical_system": "Fe-Si-Tm",
"density": 7.008268718634207,
"density_atomic": 0.05837966621417387,
"volume": 119.90476229034152,
"volume_molar": 10.315476518668238,
"formula_full": "Tm2 Fe1 Si4",
"formula_reduced": "Tm2FeSi4",
"formula_anonymous": "AB2C4",
"energy": -43.06885039,
"energy_per_atom": -6.152692912857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.35285039,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1106978,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.155000Z",
"spacegroup": 38
},
{
"id": "mp-1100664",
"created_at": "2022-09-04T14:47:05.301273Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.471893 10.438837 0.000000\n-1.471893 10.438837 0.000000\n0.000000 2.942392 9.453328\nLi Mn Co O\n9 2 5 16\ndirect\n0.429438 0.429438 0.809201 Li\n0.314092 0.314092 0.453610 Li\n0.189625 0.189625 0.058362 Li\n0.811042 0.811042 0.928964 Li\n0.690551 0.690551 0.569654 Li\n0.564258 0.564258 0.179967 Li\n0.065651 0.065651 0.678145 Li\n0.931850 0.931850 0.331048 Li\n0.873969 0.873969 0.622973 Li\n0.000467 0.000467 0.996775 Mn\n0.495838 0.495838 0.499839 Mn\n0.750942 0.750942 0.257831 Co\n0.632518 0.632518 0.869488 Co\n0.371845 0.371845 0.123525 Co\n0.260217 0.260217 0.741282 Co\n0.125427 0.125427 0.374986 Co\n0.529045 0.529045 0.862612 O\n0.413874 0.413874 0.468947 O\n0.284276 0.284276 0.104741 O\n0.910823 0.910823 0.975288 O\n0.779425 0.779425 0.601737 O\n0.657401 0.657401 0.230682 O\n0.153677 0.153677 0.727971 O\n0.028800 0.028800 0.359211 O\n0.337982 0.337982 0.786452 O\n0.218165 0.218165 0.398527 O\n0.087007 0.087007 0.024654 O\n0.713243 0.713243 0.906604 O\n0.591208 0.591208 0.515692 O\n0.469255 0.469255 0.134205 O\n0.974107 0.974107 0.635485 O\n0.843982 0.843982 0.271543 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.132807683026078,
"density_atomic": 0.11015568101419938,
"volume": 290.49795439851266,
"volume_molar": 5.466936162124702,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.8288268,
"energy_per_atom": -6.4946508375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.3108268,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0003747,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.021000Z",
"spacegroup": 8
},
{
"id": "mp-1201462",
"created_at": "2022-09-04T14:47:05.354203Z",
"structure_string": "H48 Au8 C24 O16\n1.0\n8.365328 0.000000 0.000000\n0.000000 11.688172 0.000000\n-3.301378 0.000000 12.113857\nH Au C O\n48 8 24 16\ndirect\n0.915454 0.175178 0.861711 H\n0.084546 0.675178 0.638289 H\n0.084546 0.824822 0.138289 H\n0.915454 0.324822 0.361711 H\n0.110878 0.117196 0.850337 H\n0.889122 0.617196 0.649663 H\n0.889122 0.882804 0.149663 H\n0.110878 0.382804 0.350337 H\n0.071787 0.269245 0.837173 H\n0.928213 0.769245 0.662827 H\n0.928213 0.730755 0.162827 H\n0.071787 0.230755 0.337173 H\n0.856231 0.371443 0.664275 H\n0.143769 0.871443 0.835725 H\n0.143769 0.628557 0.335725 H\n0.856231 0.128557 0.164275 H\n0.684100 0.292009 0.578141 H\n0.315900 0.792009 0.921859 H\n0.315900 0.707991 0.421859 H\n0.684100 0.207991 0.078141 H\n0.723803 0.291719 0.726625 H\n0.276197 0.791719 0.773375 H\n0.276197 0.708281 0.273375 H\n0.723803 0.208281 0.226625 H\n0.636330 0.889084 0.912479 H\n0.363670 0.389084 0.587521 H\n0.363670 0.110916 0.087521 H\n0.636330 0.610916 0.412479 H\n0.770999 0.851812 0.827320 H\n0.229001 0.351812 0.672680 H\n0.229001 0.148188 0.172680 H\n0.770999 0.648188 0.327320 H\n0.812304 0.977845 0.913464 H\n0.187696 0.477845 0.586536 H\n0.187696 0.022155 0.086536 H\n0.812304 0.522155 0.413464 H\n0.618083 0.168087 0.884333 H\n0.381917 0.668087 0.615667 H\n0.381917 0.831913 0.115667 H\n0.618083 0.331913 0.384333 H\n0.409958 0.169107 0.795265 H\n0.590042 0.669107 0.704735 H\n0.590042 0.830893 0.204735 H\n0.409958 0.330893 0.295265 H\n0.469585 0.064660 0.904625 H\n0.530415 0.564660 0.595375 H\n0.530415 0.935340 0.095375 H\n0.469585 0.435340 0.404625 H\n0.928739 0.155138 0.656212 Au\n0.071261 0.655138 0.843788 Au\n0.071261 0.844862 0.343788 Au\n0.928739 0.344862 0.156212 Au\n0.576146 0.012264 0.731427 Au\n0.423854 0.512264 0.768573 Au\n0.423854 0.987736 0.268573 Au\n0.576146 0.487736 0.231427 Au\n0.933575 0.029592 0.452947 C\n0.066425 0.529592 0.047053 C\n0.066425 0.970408 0.547053 C\n0.933575 0.470408 0.952947 C\n0.556196 0.946171 0.504509 C\n0.443804 0.446171 0.995491 C\n0.443804 0.053829 0.495491 C\n0.556196 0.553829 0.004509 C\n0.016828 0.183786 0.822133 C\n0.983172 0.683786 0.677867 C\n0.983172 0.816214 0.177867 C\n0.016828 0.316214 0.322133 C\n0.779660 0.294355 0.657025 C\n0.220340 0.794355 0.842975 C\n0.220340 0.705645 0.342975 C\n0.779660 0.205645 0.157025 C\n0.715860 0.922493 0.863002 C\n0.284140 0.422493 0.636998 C\n0.284140 0.077507 0.136998 C\n0.715860 0.577507 0.363002 C\n0.510869 0.115652 0.843703 C\n0.489131 0.615652 0.656297 C\n0.489131 0.884348 0.156297 C\n0.510869 0.384348 0.343703 C\n0.851134 0.112087 0.478636 O\n0.148866 0.612087 0.021364 O\n0.148866 0.887913 0.521364 O\n0.851134 0.387913 0.978636 O\n0.086643 0.006902 0.644913 O\n0.913357 0.506902 0.855087 O\n0.913357 0.993098 0.355087 O\n0.086643 0.493098 0.144913 O\n0.432240 0.101416 0.584116 O\n0.567760 0.601416 0.915884 O\n0.567760 0.898584 0.415884 O\n0.432240 0.398584 0.084116 O\n0.632026 0.910298 0.600064 O\n0.367974 0.410298 0.899936 O\n0.367974 0.089702 0.399936 O\n0.632026 0.589702 0.100064 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"H",
"Au",
"C",
"O"
],
"chemical_system": "Au-C-H-O",
"density": 3.039965456099053,
"density_atomic": 0.08105115767350432,
"volume": 1184.437122868912,
"volume_molar": 7.4300490367562535,
"formula_full": "H48 Au8 C24 O16",
"formula_reduced": "H6AuC3O2",
"formula_anonymous": "AB2C3D6",
"energy": -529.15385538,
"energy_per_atom": -5.5120193268749995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -518.16185538,
"band_gap": 3.483,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0466407,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:55.387000Z",
"spacegroup": 14
},
{
"id": "mp-1048025",
"created_at": "2022-09-04T14:47:05.371241Z",
"structure_string": "Ba2 Ti3 Al1 O7\n1.0\n3.923220 0.000000 0.000000\n0.000000 3.979772 0.000000\n0.000000 0.000000 11.500746\nBa Ti Al O\n2 3 1 7\ndirect\n0.500000 0.500000 0.818858 Ba\n0.500000 0.500000 0.181142 Ba\n0.000000 0.000000 0.624852 Ti\n0.000000 0.000000 0.375148 Ti\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.621231 O\n0.500000 0.000000 0.378769 O\n0.000000 0.500000 0.619521 O\n0.000000 0.500000 0.380479 O\n0.000000 0.000000 0.828163 O\n0.000000 0.000000 0.171837 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Ba",
"Ti",
"Al",
"O"
],
"chemical_system": "Al-Ba-O-Ti",
"density": 5.152981026132425,
"density_atomic": 0.07239631911918165,
"volume": 179.56714040390494,
"volume_molar": 8.318296887561528,
"formula_full": "Ba2 Ti3 Al1 O7",
"formula_reduced": "Ba2Ti3AlO7",
"formula_anonymous": "AB2C3D7",
"energy": -102.06839567,
"energy_per_atom": -7.851415051538462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.25939567,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0429783,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.469000Z",
"spacegroup": 47
},
{
"id": "mp-1234861",
"created_at": "2022-09-04T14:47:05.225212Z",
"structure_string": "Ba4 Yb8 Mg1 Co4 O20\n1.0\n5.721964 -0.040931 -0.036395\n-0.051613 7.137646 0.220040\n-0.088609 0.360912 12.820253\nBa Yb Mg Co O\n4 8 1 4 20\ndirect\n0.275852 0.930096 0.896723 Ba\n0.766676 0.124057 0.115828 Ba\n0.766921 0.452191 0.609917 Ba\n0.251045 0.633372 0.412418 Ba\n0.267442 0.112715 0.577186 Yb\n0.753195 0.914002 0.419898 Yb\n0.784644 0.588863 0.905617 Yb\n0.275964 0.376748 0.012361 Yb\n0.276099 0.375401 0.778281 Yb\n0.702335 0.647535 0.220557 Yb\n0.769438 0.887172 0.698987 Yb\n0.244842 0.149064 0.311097 Yb\n0.256773 0.867428 0.170621 Mg\n0.268980 0.703928 0.658206 Co\n0.768540 0.328191 0.382811 Co\n0.774632 0.177815 0.834329 Co\n0.159820 0.512873 0.173723 Co\n0.264816 0.463542 0.605223 O\n0.747110 0.582223 0.408189 O\n0.774326 0.937383 0.897765 O\n0.256414 0.098875 0.085743 O\n0.989021 0.883568 0.266165 O\n0.538519 0.149286 0.730169 O\n0.934279 0.364530 0.250737 O\n0.502284 0.658784 0.764947 O\n0.998893 0.151431 0.728085 O\n0.495021 0.899660 0.281174 O\n0.043659 0.661544 0.767034 O\n0.396481 0.430137 0.251182 O\n0.386634 0.660281 0.088882 O\n0.000705 0.313234 0.902908 O\n0.523063 0.195159 0.441213 O\n0.040667 0.825255 0.574641 O\n0.003774 0.184642 0.448847 O\n0.490966 0.829679 0.572341 O\n0.943015 0.570829 0.074987 O\n0.557156 0.312211 0.908987 O\n",
"nsites": 37,
"nelements": 5,
"elements": [
"Ba",
"Yb",
"Mg",
"Co",
"O"
],
"chemical_system": "Ba-Co-Mg-O-Yb",
"density": 7.979492609412933,
"density_atomic": 0.07073305954820938,
"volume": 523.0934479058126,
"volume_molar": 8.513898307898732,
"formula_full": "Ba4 Yb8 Mg1 Co4 O20",
"formula_reduced": "Ba4Yb8Mg(CoO5)4",
"formula_anonymous": "AB4C4D8E20",
"energy": -248.85481016,
"energy_per_atom": -6.72580568,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -228.56281016,
"band_gap": 0.5549,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.247000Z",
"spacegroup": 1
},
{
"id": "mp-1184651",
"created_at": "2022-09-04T14:47:05.366188Z",
"structure_string": "Hg3 Sb1\n1.0\n0.000000 3.759896 3.759896\n3.759896 0.000000 3.759896\n3.759896 3.759896 0.000000\nHg Sb\n3 1\ndirect\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Hg",
"Sb"
],
"chemical_system": "Hg-Sb",
"density": 11.301813798574079,
"density_atomic": 0.03762725170309115,
"volume": 106.3059303816067,
"volume_molar": 16.0047319095199,
"formula_full": "Hg3 Sb1",
"formula_reduced": "Hg3Sb",
"formula_anonymous": "AB3",
"energy": -4.5711322800000005,
"energy_per_atom": -1.1427830700000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.37913228,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017931,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.596000Z",
"spacegroup": 225
},
{
"id": "mp-1208129",
"created_at": "2022-09-04T14:47:05.487823Z",
"structure_string": "U2 Fe21 B6\n1.0\n0.000000 5.360238 5.360238\n5.360238 0.000000 5.360238\n5.360238 5.360238 0.000000\nU Fe B\n2 21 6\ndirect\n0.250000 0.250000 0.250000 U\n0.750000 0.750000 0.750000 U\n0.336667 0.000000 0.000000 Fe\n0.663333 0.000000 0.000000 Fe\n0.000000 0.336667 0.663333 Fe\n0.000000 0.663333 0.336667 Fe\n0.000000 0.336667 0.000000 Fe\n0.663333 0.000000 0.336667 Fe\n0.000000 0.663333 0.000000 Fe\n0.336667 0.000000 0.663333 Fe\n0.000000 0.000000 0.336667 Fe\n0.000000 0.000000 0.663333 Fe\n0.663333 0.336667 0.000000 Fe\n0.336667 0.663333 0.000000 Fe\n0.381236 0.381236 0.381236 Fe\n0.618764 0.618764 0.618764 Fe\n0.381236 0.381236 0.856293 Fe\n0.381236 0.856293 0.381236 Fe\n0.618764 0.618764 0.143707 Fe\n0.618764 0.143707 0.618764 Fe\n0.856293 0.381236 0.381236 Fe\n0.143707 0.618764 0.618764 Fe\n0.000000 0.000000 0.000000 Fe\n0.727245 0.272755 0.272755 B\n0.272755 0.727245 0.727245 B\n0.272755 0.727245 0.272755 B\n0.727245 0.272755 0.727245 B\n0.272755 0.272755 0.727245 B\n0.727245 0.727245 0.272755 B\n",
"nsites": 29,
"nelements": 3,
"elements": [
"U",
"Fe",
"B"
],
"chemical_system": "B-Fe-U",
"density": 9.238336497552766,
"density_atomic": 0.09414901539005031,
"volume": 308.022339690498,
"volume_molar": 6.39639271324384,
"formula_full": "U2 Fe21 B6",
"formula_reduced": "U2(Fe7B2)3",
"formula_anonymous": "A2B6C21",
"energy": -247.2940809,
"energy_per_atom": -8.5273821,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -247.2940809,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.7026404,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.975000Z",
"spacegroup": 225
}
]
}