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_theoretical&page=30",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=28",
"results": [
{
"id": "mp-4271",
"created_at": "2022-09-04T14:39:06.033944Z",
"structure_string": "Eu2 Ta2 O8\n1.0\n5.632070 3.581244 0.000000\n-5.632070 3.581244 0.000000\n0.000000 3.292252 3.958528\nEu Ta O\n2 2 8\ndirect\n0.633354 0.366646 0.750000 Eu\n0.366646 0.633354 0.250000 Eu\n0.097456 0.902544 0.750000 Ta\n0.902544 0.097456 0.250000 Ta\n0.796064 0.735594 0.205760 O\n0.264406 0.203936 0.294240 O\n0.203936 0.264406 0.794240 O\n0.735594 0.796064 0.705760 O\n0.359184 0.944395 0.837744 O\n0.055605 0.640816 0.662256 O\n0.640816 0.055605 0.162256 O\n0.944395 0.359184 0.337744 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Eu",
"Ta",
"O"
],
"chemical_system": "Eu-O-Ta",
"density": 8.254768392514315,
"density_atomic": 0.07514767934204947,
"volume": 159.68556986809446,
"volume_molar": 8.01374149238733,
"formula_full": "Eu2 Ta2 O8",
"formula_reduced": "EuTaO4",
"formula_anonymous": "ABC4",
"energy": -124.02357175999998,
"energy_per_atom": -10.335297646666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.52757176,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.330000Z",
"spacegroup": 15
},
{
"id": "mp-729824",
"created_at": "2022-09-04T14:39:06.038195Z",
"structure_string": "Mn6 Mo4 H68 C44 N32 O10\n1.0\n11.785489 6.312209 -5.816275\n-11.785489 6.312209 5.816275\n-0.010224 0.000000 13.669698\nMn Mo H C N O\n6 4 68 44 32 10\ndirect\n0.067201 0.067201 0.250000 Mn\n0.932799 0.932799 0.750000 Mn\n0.304022 0.728770 0.539574 Mn\n0.728770 0.304022 0.960426 Mn\n0.695978 0.271230 0.460426 Mn\n0.271230 0.695978 0.039574 Mn\n0.053130 0.338518 0.826289 Mo\n0.338518 0.053130 0.673711 Mo\n0.946870 0.661482 0.173711 Mo\n0.661482 0.946870 0.326289 Mo\n0.255698 0.320216 0.231578 H\n0.320216 0.255698 0.268422 H\n0.744302 0.679784 0.768422 H\n0.679784 0.744302 0.731578 H\n0.461675 0.649844 0.642118 H\n0.649844 0.461675 0.857882 H\n0.538325 0.350156 0.357882 H\n0.350156 0.538325 0.142118 H\n0.376555 0.588917 0.721986 H\n0.588917 0.376555 0.778014 H\n0.623445 0.411083 0.278014 H\n0.411083 0.623445 0.221986 H\n0.628098 0.545766 0.966729 H\n0.545766 0.628098 0.533271 H\n0.371902 0.454234 0.033271 H\n0.454234 0.371902 0.466729 H\n0.511714 0.492431 0.877278 H\n0.492431 0.511714 0.622722 H\n0.488287 0.507569 0.122722 H\n0.507569 0.488287 0.377278 H\n0.532898 0.170157 0.110126 H\n0.170157 0.532898 0.389874 H\n0.467102 0.829843 0.889874 H\n0.829843 0.467102 0.610126 H\n0.477410 0.257609 0.007091 H\n0.257609 0.477410 0.492909 H\n0.522590 0.742391 0.992909 H\n0.742391 0.522590 0.507091 H\n0.498816 0.247715 0.148674 H\n0.247715 0.498816 0.351326 H\n0.501184 0.752285 0.851326 H\n0.752285 0.501184 0.648674 H\n0.377580 0.002867 0.024021 H\n0.002867 0.377580 0.475979 H\n0.622420 0.997133 0.975979 H\n0.997133 0.622420 0.524021 H\n0.222746 0.935398 0.017401 H\n0.935398 0.222746 0.482599 H\n0.777254 0.064602 0.982599 H\n0.064602 0.777254 0.517401 H\n0.301974 0.072855 0.925287 H\n0.072855 0.301974 0.574713 H\n0.698026 0.927145 0.074713 H\n0.927145 0.698026 0.425287 H\n0.290123 0.186094 0.108909 H\n0.186094 0.290123 0.391091 H\n0.709877 0.813906 0.891091 H\n0.813906 0.709877 0.608909 H\n0.259267 0.178183 0.971688 H\n0.178183 0.259267 0.528312 H\n0.740733 0.821817 0.028312 H\n0.821817 0.740733 0.471688 H\n0.170177 0.048218 0.064371 H\n0.048218 0.170177 0.435629 H\n0.829823 0.951782 0.935629 H\n0.951782 0.829823 0.564371 H\n0.396530 0.979299 0.222505 H\n0.979299 0.396530 0.277495 H\n0.603470 0.020701 0.777495 H\n0.020701 0.603470 0.722505 H\n0.366369 0.060939 0.260244 H\n0.060939 0.366369 0.239756 H\n0.633631 0.939061 0.739756 H\n0.939061 0.633631 0.760244 H\n0.245196 0.933388 0.200638 H\n0.933388 0.245196 0.299362 H\n0.754804 0.066612 0.799362 H\n0.066612 0.754804 0.700638 H\n0.047677 0.224245 0.992210 C\n0.224245 0.047677 0.507790 C\n0.952323 0.775755 0.007790 C\n0.775755 0.952323 0.492210 C\n0.119882 0.483658 0.688924 C\n0.483658 0.119882 0.811076 C\n0.880118 0.516342 0.311076 C\n0.516342 0.880118 0.188924 C\n0.820718 0.992811 0.293816 C\n0.992811 0.820718 0.206184 C\n0.179282 0.007189 0.706184 C\n0.007189 0.179282 0.793816 C\n0.905116 0.293673 0.689579 C\n0.293673 0.905116 0.810421 C\n0.094884 0.706327 0.310421 C\n0.706327 0.094884 0.189579 C\n0.922546 0.337847 0.864149 C\n0.337847 0.922546 0.635851 C\n0.077454 0.662153 0.135851 C\n0.662153 0.077454 0.364149 C\n0.156870 0.490417 0.906565 C\n0.490417 0.156870 0.593435 C\n0.843130 0.509583 0.093435 C\n0.509583 0.843130 0.406565 C\n0.239141 0.386196 0.851573 C\n0.386196 0.239141 0.648427 C\n0.760859 0.613804 0.148427 C\n0.613804 0.760859 0.351573 C\n0.472599 0.199234 0.088449 C\n0.199234 0.472599 0.411551 C\n0.527401 0.800766 0.911551 C\n0.800766 0.527401 0.588449 C\n0.309637 0.020391 0.008213 C\n0.020391 0.309637 0.491787 C\n0.690363 0.979609 0.991787 C\n0.979609 0.690363 0.508213 C\n0.260356 0.128156 0.056273 C\n0.128156 0.260356 0.443727 C\n0.739644 0.871844 0.943727 C\n0.871844 0.739644 0.556273 C\n0.338086 0.010462 0.200995 C\n0.010462 0.338086 0.299005 C\n0.661914 0.989538 0.799005 C\n0.989538 0.661914 0.700995 C\n0.042605 0.160936 0.079139 N\n0.160936 0.042605 0.420861 N\n0.957395 0.839064 0.920861 N\n0.839064 0.957395 0.579139 N\n0.165782 0.564483 0.618480 N\n0.564483 0.165782 0.881520 N\n0.834218 0.435517 0.381520 N\n0.435517 0.834218 0.118480 N\n0.912416 0.022783 0.283044 N\n0.022783 0.912416 0.216956 N\n0.087584 0.977217 0.716956 N\n0.977217 0.087584 0.783044 N\n0.825211 0.270374 0.613142 N\n0.270374 0.825211 0.886858 N\n0.174789 0.729626 0.386858 N\n0.729626 0.174789 0.113142 N\n0.855425 0.337529 0.891394 N\n0.337529 0.855425 0.608606 N\n0.144575 0.662471 0.108606 N\n0.662471 0.144575 0.391394 N\n0.209384 0.568963 0.951962 N\n0.568963 0.209384 0.548038 N\n0.790616 0.431037 0.048038 N\n0.431037 0.790616 0.451962 N\n0.340883 0.423048 0.864853 N\n0.423048 0.340883 0.635147 N\n0.659117 0.576952 0.135147 N\n0.576952 0.659117 0.364853 N\n0.345650 0.090185 0.088567 N\n0.090185 0.345650 0.411433 N\n0.654350 0.909815 0.911433 N\n0.909815 0.654350 0.588567 N\n0.241032 0.241032 0.250000 O\n0.758968 0.758968 0.750000 O\n0.424741 0.665998 0.675319 O\n0.665998 0.424741 0.824681 O\n0.575259 0.334002 0.324681 O\n0.334002 0.575259 0.175319 O\n0.599187 0.529132 0.893812 O\n0.529132 0.599187 0.606188 O\n0.400813 0.470868 0.106188 O\n0.470868 0.400813 0.393812 O\n",
"nsites": 164,
"nelements": 6,
"elements": [
"Mn",
"Mo",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mn-Mo-N-O",
"density": 1.5670312275441998,
"density_atomic": 0.08066521371311214,
"volume": 2033.094470973202,
"volume_molar": 7.465598221084364,
"formula_full": "Mn6 Mo4 H68 C44 N32 O10",
"formula_reduced": "Mn3Mo2H34C22N16O5",
"formula_anonymous": "A2B3C5D16E22F34",
"energy": -1077.4423990399998,
"energy_per_atom": -6.569770725853657,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1047.75639904,
"band_gap": 0.0174,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 34.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.434000Z",
"spacegroup": 15
},
{
"id": "mp-1060787",
"created_at": "2022-09-04T14:39:06.041287Z",
"structure_string": "Rb1 P1\n1.0\n4.428720 -2.443925 0.000000\n4.428720 2.443925 0.000000\n3.080076 0.000000 4.012413\nRb P\n1 1\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 P\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Rb",
"P"
],
"chemical_system": "P-Rb",
"density": 2.2261549926559727,
"density_atomic": 0.02302651818426128,
"volume": 86.85637941419247,
"volume_molar": 26.153067136811675,
"formula_full": "Rb1 P1",
"formula_reduced": "RbP",
"formula_anonymous": "AB",
"energy": -5.13876791,
"energy_per_atom": -2.569383955,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.13876791,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000163,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.520000Z",
"spacegroup": 166
},
{
"id": "mp-555434",
"created_at": "2022-09-04T14:39:05.417058Z",
"structure_string": "As8 O20\n1.0\n8.764464 0.000000 0.000000\n0.000000 8.764464 0.000000\n0.000000 0.000000 4.712347\nAs O\n8 20\ndirect\n0.597352 0.597352 0.500000 As\n0.216044 0.216044 0.500000 As\n0.783956 0.783956 0.000000 As\n0.283956 0.716044 0.750000 As\n0.097352 0.902648 0.250000 As\n0.402648 0.402648 0.000000 As\n0.716044 0.283956 0.250000 As\n0.902648 0.097352 0.750000 As\n0.975898 0.753756 0.076929 O\n0.024102 0.246244 0.576929 O\n0.234470 0.345826 0.230036 O\n0.556568 0.443432 0.750000 O\n0.943432 0.943432 0.500000 O\n0.654174 0.765530 0.269964 O\n0.443432 0.556568 0.250000 O\n0.746244 0.475898 0.326929 O\n0.845826 0.265530 0.980036 O\n0.154174 0.734470 0.480036 O\n0.475898 0.746244 0.673071 O\n0.056568 0.056568 0.000000 O\n0.345826 0.234470 0.769964 O\n0.265530 0.845826 0.019964 O\n0.246244 0.024102 0.423071 O\n0.765530 0.654174 0.730036 O\n0.734470 0.154174 0.519964 O\n0.253756 0.524102 0.826929 O\n0.524102 0.253756 0.173071 O\n0.753756 0.975898 0.923071 O\n",
"nsites": 28,
"nelements": 2,
"elements": [
"As",
"O"
],
"chemical_system": "As-O",
"density": 4.217422336723737,
"density_atomic": 0.07735173253167553,
"volume": 361.98284231751376,
"volume_molar": 7.7853986755034015,
"formula_full": "As8 O20",
"formula_reduced": "As2O5",
"formula_anonymous": "A2B5",
"energy": -179.92778477000002,
"energy_per_atom": -6.425992313214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.18778477,
"band_gap": 1.6284999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008157,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.179000Z",
"spacegroup": 92
},
{
"id": "mp-1201034",
"created_at": "2022-09-04T14:39:06.775378Z",
"structure_string": "Zr10 Ga20 Co10\n1.0\n-6.163745 6.163745 4.084733\n6.163745 -6.163745 4.084733\n6.163745 6.163745 -4.084733\nZr Ga Co\n10 20 10\ndirect\n0.123639 0.406467 0.282828 Zr\n0.123639 0.840811 0.717172 Zr\n0.406467 0.123639 0.282828 Zr\n0.840811 0.123639 0.717172 Zr\n0.836017 0.433589 0.000000 Zr\n0.433589 0.836017 0.000000 Zr\n0.836017 0.836017 0.402428 Zr\n0.433589 0.433589 0.597572 Zr\n0.054170 0.054170 0.000000 Zr\n0.512419 0.512419 0.000000 Zr\n0.526543 0.737998 0.492929 Ga\n0.245069 0.033614 0.507071 Ga\n0.526543 0.033614 0.788546 Ga\n0.245069 0.737998 0.211454 Ga\n0.737998 0.526543 0.492929 Ga\n0.033614 0.245069 0.507071 Ga\n0.033614 0.526543 0.788546 Ga\n0.737998 0.245069 0.211454 Ga\n0.796411 0.958119 0.161709 Ga\n0.796411 0.634702 0.838291 Ga\n0.958119 0.796411 0.161709 Ga\n0.634702 0.796411 0.838291 Ga\n0.647689 0.030354 0.382665 Ga\n0.647689 0.265024 0.617335 Ga\n0.030354 0.647689 0.382665 Ga\n0.265024 0.647689 0.617335 Ga\n0.422018 0.156021 0.000000 Ga\n0.156021 0.422018 0.000000 Ga\n0.422018 0.422018 0.265997 Ga\n0.156021 0.156021 0.734003 Ga\n0.484116 0.700417 0.216301 Co\n0.484116 0.267816 0.783699 Co\n0.700417 0.484116 0.216301 Co\n0.267816 0.484116 0.783699 Co\n0.140587 0.816480 0.000000 Co\n0.816480 0.140587 0.000000 Co\n0.140587 0.140587 0.324107 Co\n0.816480 0.816480 0.675893 Co\n0.897061 0.397061 0.500000 Co\n0.397061 0.897061 0.500000 Co\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Zr",
"Ga",
"Co"
],
"chemical_system": "Co-Ga-Zr",
"density": 7.74710521953893,
"density_atomic": 0.06443873401426642,
"volume": 620.7446594333185,
"volume_molar": 9.345529287814264,
"formula_full": "Zr10 Ga20 Co10",
"formula_reduced": "ZrGa2Co",
"formula_anonymous": "ABC2",
"energy": -238.66033487000004,
"energy_per_atom": -5.966508371750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -238.66033487000004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0312988,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.466000Z",
"spacegroup": 107
},
{
"id": "mp-14324",
"created_at": "2022-09-04T14:39:06.782002Z",
"structure_string": "K4 Na8 Be4 O10\n1.0\n5.997685 0.000000 0.000000\n0.000000 5.997685 0.000000\n0.000000 0.000000 10.120441\nK Na Be O\n4 8 4 10\ndirect\n0.319739 0.319739 0.000000 K\n0.180261 0.819739 0.500000 K\n0.819739 0.180261 0.500000 K\n0.680261 0.680261 0.000000 K\n0.500000 0.000000 0.750000 Na\n0.500000 0.000000 0.250000 Na\n0.000000 0.500000 0.750000 Na\n0.000000 0.500000 0.250000 Na\n0.000000 0.000000 0.225599 Na\n0.500000 0.500000 0.725599 Na\n0.500000 0.500000 0.274401 Na\n0.000000 0.000000 0.774401 Na\n0.686973 0.686973 0.500000 Be\n0.313027 0.313027 0.500000 Be\n0.813027 0.186973 0.000000 Be\n0.186973 0.813027 0.000000 Be\n0.226349 0.226349 0.363203 O\n0.273651 0.726349 0.863203 O\n0.773651 0.773651 0.636797 O\n0.726349 0.273651 0.136797 O\n0.273651 0.726349 0.136797 O\n0.226349 0.226349 0.636797 O\n0.773651 0.773651 0.363203 O\n0.000000 0.000000 0.000000 O\n0.726349 0.273651 0.863203 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"K",
"Na",
"Be",
"O"
],
"chemical_system": "Be-K-Na-O",
"density": 2.4464364850752065,
"density_atomic": 0.07141782257798827,
"volume": 364.0547843867404,
"volume_molar": 8.432265984340003,
"formula_full": "K4 Na8 Be4 O10",
"formula_reduced": "K2Na4Be2O5",
"formula_anonymous": "A2B2C4D5",
"energy": -131.95558339,
"energy_per_atom": -5.07521474576923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.08558338999998,
"band_gap": 2.6225,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.507000Z",
"spacegroup": 136
},
{
"id": "mp-1105300",
"created_at": "2022-09-04T14:39:05.601859Z",
"structure_string": "Tl2 Sb2 P4 S12\n1.0\n7.881970 0.000000 0.000000\n0.000000 6.787618 0.000000\n0.000000 0.337324 9.873047\nTl Sb P S\n2 2 4 12\ndirect\n0.785087 0.190717 0.993448 Tl\n0.285087 0.809283 0.006552 Tl\n0.492860 0.314335 0.519265 Sb\n0.992860 0.685665 0.480735 Sb\n0.297823 0.296768 0.803399 P\n0.797823 0.703232 0.196601 P\n0.080355 0.196970 0.672367 P\n0.580355 0.803030 0.327633 P\n0.893726 0.410523 0.671230 S\n0.393726 0.589477 0.328770 S\n0.480018 0.091626 0.767736 S\n0.980018 0.908374 0.232264 S\n0.194016 0.174155 0.482368 S\n0.694016 0.825845 0.517632 S\n0.373484 0.549394 0.696215 S\n0.873484 0.450606 0.303785 S\n0.492902 0.061872 0.253051 S\n0.992902 0.938128 0.746949 S\n0.218719 0.325834 0.991156 S\n0.718719 0.674166 0.008844 S\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Tl",
"Sb",
"P",
"S"
],
"chemical_system": "P-S-Sb-Tl",
"density": 3.6497540232019077,
"density_atomic": 0.03786401129194542,
"volume": 528.2060541814405,
"volume_molar": 15.904656042824108,
"formula_full": "Tl2 Sb2 P4 S12",
"formula_reduced": "TlSb(PS3)2",
"formula_anonymous": "ABC2D6",
"energy": -96.40533968,
"energy_per_atom": -4.820266984,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.36933968,
"band_gap": 2.1459,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022342,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.322000Z",
"spacegroup": 4
},
{
"id": "mp-1196871",
"created_at": "2022-09-04T14:40:25.053579Z",
"structure_string": "K1 Cu24 Ag9 H48 Pb26 Cl62 O48\n1.0\n15.493606 0.000000 0.000000\n0.000000 15.493606 0.000000\n0.000000 0.000000 15.493606\nK Cu Ag H Pb Cl O\n1 24 9 48 26 62 48\ndirect\n0.500000 0.500000 0.500000 K\n0.094103 0.256090 0.743910 Cu\n0.256090 0.256090 0.905897 Cu\n0.256090 0.094103 0.743910 Cu\n0.094103 0.743910 0.256090 Cu\n0.256090 0.743910 0.094103 Cu\n0.256090 0.905897 0.256090 Cu\n0.905897 0.256090 0.256090 Cu\n0.743910 0.256090 0.094103 Cu\n0.743910 0.094103 0.256090 Cu\n0.905897 0.743910 0.743910 Cu\n0.743910 0.743910 0.905897 Cu\n0.743910 0.905897 0.743910 Cu\n0.905897 0.743910 0.256090 Cu\n0.743910 0.743910 0.094103 Cu\n0.743910 0.905897 0.256090 Cu\n0.905897 0.256090 0.743910 Cu\n0.743910 0.256090 0.905897 Cu\n0.743910 0.094103 0.743910 Cu\n0.094103 0.743910 0.743910 Cu\n0.256090 0.743910 0.905897 Cu\n0.256090 0.905897 0.743910 Cu\n0.094103 0.256090 0.256090 Cu\n0.256090 0.256090 0.094103 Cu\n0.256090 0.094103 0.256090 Cu\n0.000000 0.154920 0.000000 Ag\n0.154920 0.000000 0.000000 Ag\n0.000000 0.000000 0.845080 Ag\n0.000000 0.845080 0.000000 Ag\n0.000000 0.000000 0.154920 Ag\n0.845080 0.000000 0.000000 Ag\n0.000000 0.500000 0.000000 Ag\n0.500000 0.000000 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n0.148147 0.335170 0.000000 H\n0.335170 0.000000 0.851853 H\n0.000000 0.148147 0.664830 H\n0.148147 0.000000 0.664830 H\n0.335170 0.148147 0.000000 H\n0.000000 0.335170 0.851853 H\n0.148147 0.664830 0.000000 H\n0.335170 0.000000 0.148147 H\n0.000000 0.851853 0.335170 H\n0.148147 0.000000 0.335170 H\n0.335170 0.851853 0.000000 H\n0.000000 0.664830 0.148147 H\n0.851853 0.335170 0.000000 H\n0.664830 0.000000 0.148147 H\n0.000000 0.148147 0.335170 H\n0.851853 0.000000 0.335170 H\n0.664830 0.148147 0.000000 H\n0.000000 0.335170 0.148147 H\n0.851853 0.664830 0.000000 H\n0.664830 0.000000 0.851853 H\n0.000000 0.851853 0.664830 H\n0.851853 0.000000 0.664830 H\n0.664830 0.851853 0.000000 H\n0.000000 0.664830 0.851853 H\n0.367177 0.166523 0.833477 H\n0.166523 0.166523 0.632823 H\n0.166523 0.367177 0.833477 H\n0.367177 0.833477 0.166523 H\n0.166523 0.833477 0.367177 H\n0.166523 0.632823 0.166523 H\n0.632823 0.166523 0.166523 H\n0.833477 0.166523 0.367177 H\n0.833477 0.367177 0.166523 H\n0.632823 0.833477 0.833477 H\n0.833477 0.833477 0.632823 H\n0.833477 0.632823 0.833477 H\n0.632823 0.833477 0.166523 H\n0.833477 0.833477 0.367177 H\n0.833477 0.632823 0.166523 H\n0.632823 0.166523 0.833477 H\n0.833477 0.166523 0.632823 H\n0.833477 0.367177 0.833477 H\n0.367177 0.833477 0.833477 H\n0.166523 0.833477 0.632823 H\n0.166523 0.632823 0.833477 H\n0.367177 0.166523 0.166523 H\n0.166523 0.166523 0.367177 H\n0.166523 0.367177 0.166523 H\n0.500000 0.500000 0.776189 Pb\n0.500000 0.223811 0.500000 Pb\n0.223811 0.500000 0.500000 Pb\n0.500000 0.500000 0.223811 Pb\n0.500000 0.776189 0.500000 Pb\n0.776189 0.500000 0.500000 Pb\n0.303835 0.303835 0.696165 Pb\n0.303835 0.696165 0.303835 Pb\n0.696165 0.303835 0.303835 Pb\n0.696165 0.696165 0.696165 Pb\n0.696165 0.696165 0.303835 Pb\n0.696165 0.303835 0.696165 Pb\n0.303835 0.696165 0.696165 Pb\n0.303835 0.303835 0.303835 Pb\n0.000000 0.500000 0.724833 Pb\n0.500000 0.275167 0.000000 Pb\n0.275167 0.000000 0.500000 Pb\n0.000000 0.275167 0.500000 Pb\n0.500000 0.000000 0.724833 Pb\n0.275167 0.500000 0.000000 Pb\n0.000000 0.500000 0.275167 Pb\n0.500000 0.724833 0.000000 Pb\n0.000000 0.724833 0.500000 Pb\n0.500000 0.000000 0.275167 Pb\n0.724833 0.000000 0.500000 Pb\n0.724833 0.500000 0.000000 Pb\n0.120827 0.120827 0.879173 Cl\n0.120827 0.879173 0.120827 Cl\n0.879173 0.120827 0.120827 Cl\n0.879173 0.879173 0.879173 Cl\n0.879173 0.879173 0.120827 Cl\n0.879173 0.120827 0.879173 Cl\n0.120827 0.879173 0.879173 Cl\n0.120827 0.120827 0.120827 Cl\n0.121266 0.385689 0.614311 Cl\n0.385689 0.385689 0.878734 Cl\n0.385689 0.121266 0.614311 Cl\n0.121266 0.614311 0.385689 Cl\n0.385689 0.614311 0.121266 Cl\n0.385689 0.878734 0.385689 Cl\n0.878734 0.385689 0.385689 Cl\n0.614311 0.385689 0.121266 Cl\n0.614311 0.121266 0.385689 Cl\n0.878734 0.614311 0.614311 Cl\n0.614311 0.614311 0.878734 Cl\n0.614311 0.878734 0.614311 Cl\n0.878734 0.614311 0.385689 Cl\n0.614311 0.614311 0.121266 Cl\n0.614311 0.878734 0.385689 Cl\n0.878734 0.385689 0.614311 Cl\n0.614311 0.385689 0.878734 Cl\n0.614311 0.121266 0.614311 Cl\n0.121266 0.614311 0.614311 Cl\n0.385689 0.614311 0.878734 Cl\n0.385689 0.878734 0.614311 Cl\n0.121266 0.385689 0.385689 Cl\n0.385689 0.385689 0.121266 Cl\n0.385689 0.121266 0.385689 Cl\n0.000000 0.332271 0.000000 Cl\n0.332271 0.000000 0.000000 Cl\n0.000000 0.000000 0.667729 Cl\n0.000000 0.667729 0.000000 Cl\n0.000000 0.000000 0.332271 Cl\n0.667729 0.000000 0.000000 Cl\n0.132789 0.500000 0.867211 Cl\n0.500000 0.132789 0.867211 Cl\n0.132789 0.132789 0.500000 Cl\n0.132789 0.500000 0.132789 Cl\n0.500000 0.867211 0.132789 Cl\n0.132789 0.867211 0.500000 Cl\n0.867211 0.500000 0.132789 Cl\n0.500000 0.132789 0.132789 Cl\n0.867211 0.132789 0.500000 Cl\n0.867211 0.500000 0.867211 Cl\n0.500000 0.867211 0.867211 Cl\n0.867211 0.867211 0.500000 Cl\n0.331710 0.500000 0.668290 Cl\n0.500000 0.331710 0.668290 Cl\n0.331710 0.331710 0.500000 Cl\n0.331710 0.500000 0.331710 Cl\n0.500000 0.668290 0.331710 Cl\n0.331710 0.668290 0.500000 Cl\n0.668290 0.500000 0.331710 Cl\n0.500000 0.331710 0.331710 Cl\n0.668290 0.331710 0.500000 Cl\n0.668290 0.500000 0.668290 Cl\n0.500000 0.668290 0.668290 Cl\n0.668290 0.668290 0.500000 Cl\n0.211769 0.330797 0.000000 O\n0.330797 0.000000 0.788231 O\n0.000000 0.211769 0.669203 O\n0.211769 0.000000 0.669203 O\n0.330797 0.211769 0.000000 O\n0.000000 0.330797 0.788231 O\n0.211769 0.669203 0.000000 O\n0.330797 0.000000 0.211769 O\n0.000000 0.788231 0.330797 O\n0.211769 0.000000 0.330797 O\n0.330797 0.788231 0.000000 O\n0.000000 0.669203 0.211769 O\n0.788231 0.330797 0.000000 O\n0.669203 0.000000 0.211769 O\n0.000000 0.211769 0.330797 O\n0.788231 0.000000 0.330797 O\n0.669203 0.211769 0.000000 O\n0.000000 0.330797 0.211769 O\n0.788231 0.669203 0.000000 O\n0.669203 0.000000 0.788231 O\n0.000000 0.788231 0.669203 O\n0.788231 0.000000 0.669203 O\n0.669203 0.788231 0.000000 O\n0.000000 0.669203 0.788231 O\n0.309608 0.186196 0.813804 O\n0.186196 0.186196 0.690392 O\n0.186196 0.309608 0.813804 O\n0.309608 0.813804 0.186196 O\n0.186196 0.813804 0.309608 O\n0.186196 0.690392 0.186196 O\n0.690392 0.186196 0.186196 O\n0.813804 0.186196 0.309608 O\n0.813804 0.309608 0.186196 O\n0.690392 0.813804 0.813804 O\n0.813804 0.813804 0.690392 O\n0.813804 0.690392 0.813804 O\n0.690392 0.813804 0.186196 O\n0.813804 0.813804 0.309608 O\n0.813804 0.690392 0.186196 O\n0.690392 0.186196 0.813804 O\n0.813804 0.186196 0.690392 O\n0.813804 0.309608 0.813804 O\n0.309608 0.813804 0.813804 O\n0.186196 0.813804 0.690392 O\n0.186196 0.690392 0.813804 O\n0.309608 0.186196 0.186196 O\n0.186196 0.186196 0.309608 O\n0.186196 0.309608 0.186196 O\n",
"nsites": 218,
"nelements": 7,
"elements": [
"K",
"Cu",
"Ag",
"H",
"Pb",
"Cl",
"O"
],
"chemical_system": "Ag-Cl-Cu-H-K-O-Pb",
"density": 4.88288013812943,
"density_atomic": 0.058613677495429624,
"volume": 3719.2684253090665,
"volume_molar": 10.274292652034287,
"formula_full": "K1 Cu24 Ag9 H48 Pb26 Cl62 O48",
"formula_reduced": "KCu24Ag9H48Pb26(Cl31O24)2",
"formula_anonymous": "AB9C24D26E48F48G62",
"energy": -1006.87757506,
"energy_per_atom": -4.6187044727522935,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -935.83357506,
"band_gap": 0.0312000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9840801,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.947000Z",
"spacegroup": 221
},
{
"id": "mp-1195907",
"created_at": "2022-09-04T14:39:05.186546Z",
"structure_string": "Nd16 Ga4 Sb4 S36\n1.0\n7.144419 -7.254027 0.000000\n7.144419 7.254027 0.000000\n0.000000 0.000000 13.856138\nNd Ga Sb S\n16 4 4 36\ndirect\n0.090943 0.126886 0.185022 Nd\n0.873114 0.909057 0.814978 Nd\n0.590943 0.626886 0.314978 Nd\n0.373114 0.409057 0.685022 Nd\n0.322584 0.333705 0.398836 Nd\n0.666295 0.677416 0.601164 Nd\n0.822584 0.833705 0.101164 Nd\n0.166295 0.177416 0.898836 Nd\n0.044093 0.624448 0.320293 Nd\n0.375552 0.955907 0.679707 Nd\n0.544093 0.124448 0.179707 Nd\n0.875552 0.455907 0.820293 Nd\n0.324930 0.450640 0.104046 Nd\n0.549360 0.675070 0.895954 Nd\n0.824930 0.950640 0.395954 Nd\n0.049360 0.175070 0.604046 Nd\n0.825105 0.383298 0.092937 Ga\n0.616702 0.174895 0.907063 Ga\n0.325105 0.883298 0.407063 Ga\n0.116702 0.674895 0.592937 Ga\n0.830942 0.324265 0.387080 Sb\n0.675735 0.169058 0.612920 Sb\n0.330942 0.824265 0.112920 Sb\n0.175735 0.669058 0.887080 Sb\n0.012847 0.165362 0.399811 S\n0.834638 0.987153 0.600189 S\n0.512847 0.665362 0.100189 S\n0.334638 0.487153 0.899811 S\n0.147338 0.667751 0.079298 S\n0.332249 0.852662 0.920702 S\n0.647338 0.167751 0.420702 S\n0.832249 0.352662 0.579298 S\n0.818324 0.207623 0.200213 S\n0.792377 0.181676 0.799787 S\n0.318324 0.707623 0.299787 S\n0.292377 0.681676 0.700213 S\n0.821638 0.570086 0.189932 S\n0.429914 0.178362 0.810068 S\n0.321638 0.070086 0.310068 S\n0.929914 0.678362 0.689932 S\n0.132625 0.867375 0.500000 S\n0.632625 0.367375 0.000000 S\n0.121705 0.490539 0.496670 S\n0.509461 0.878295 0.503330 S\n0.621705 0.990539 0.003330 S\n0.009461 0.378295 0.996670 S\n0.815425 0.680004 0.431706 S\n0.319996 0.184575 0.568294 S\n0.315425 0.180004 0.068294 S\n0.819996 0.684575 0.931706 S\n0.003743 0.880784 0.250156 S\n0.119216 0.996257 0.749844 S\n0.503743 0.380784 0.249844 S\n0.619216 0.496257 0.750156 S\n0.499602 0.500398 0.500000 S\n0.999602 0.000398 0.000000 S\n0.141629 0.389262 0.247657 S\n0.610738 0.858371 0.752343 S\n0.641629 0.889262 0.252343 S\n0.110738 0.358371 0.747657 S\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Nd",
"Ga",
"Sb",
"S"
],
"chemical_system": "Ga-Nd-S-Sb",
"density": 4.888555916683421,
"density_atomic": 0.04177658829061463,
"volume": 1436.2111042341714,
"volume_molar": 14.415109051288688,
"formula_full": "Nd16 Ga4 Sb4 S36",
"formula_reduced": "Nd4GaSbS9",
"formula_anonymous": "ABC4D9",
"energy": -364.20326508,
"energy_per_atom": -6.070054418,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -346.09526508,
"band_gap": 2.1846,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.003128,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.721000Z",
"spacegroup": 41
},
{
"id": "mp-1077911",
"created_at": "2022-09-04T14:39:06.813905Z",
"structure_string": "U1 Ga5 Os1\n1.0\n4.397976 0.000000 0.000000\n0.000000 4.397976 0.000000\n0.000000 0.000000 6.634376\nU Ga Os\n1 5 1\ndirect\n0.000000 0.000000 0.000000 U\n0.500000 0.500000 0.000000 Ga\n0.500000 0.000000 0.699771 Ga\n0.000000 0.500000 0.699771 Ga\n0.500000 0.000000 0.300229 Ga\n0.000000 0.500000 0.300229 Ga\n0.000000 0.000000 0.500000 Os\n",
"nsites": 7,
"nelements": 3,
"elements": [
"U",
"Ga",
"Os"
],
"chemical_system": "Ga-Os-U",
"density": 10.05295741084066,
"density_atomic": 0.054549685189328,
"volume": 128.32338034041427,
"volume_molar": 11.03973513155702,
"formula_full": "U1 Ga5 Os1",
"formula_reduced": "UGa5Os",
"formula_anonymous": "ABC5",
"energy": -39.60888575,
"energy_per_atom": -5.65841225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.60888575,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.001475,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.378000Z",
"spacegroup": 123
},
{
"id": "mp-725933",
"created_at": "2022-09-04T14:39:06.065088Z",
"structure_string": "Rb6 Se6 O24\n1.0\n4.695600 0.000000 0.000000\n-0.298810 7.743466 0.000000\n-0.786739 -1.076437 19.707713\nRb Se O\n6 6 24\ndirect\n0.689333 0.823910 0.092630 Rb\n0.310667 0.176090 0.907370 Rb\n0.300945 0.261427 0.251888 Rb\n0.699055 0.738573 0.748112 Rb\n0.867121 0.821026 0.410510 Rb\n0.132879 0.178974 0.589490 Rb\n0.837317 0.324560 0.090272 Se\n0.162683 0.675440 0.909728 Se\n0.298751 0.757412 0.251856 Se\n0.701249 0.242588 0.748144 Se\n0.745315 0.321657 0.422245 Se\n0.254685 0.678343 0.577755 Se\n0.745132 0.200383 0.152755 O\n0.254868 0.799617 0.847245 O\n0.925395 0.205423 0.022493 O\n0.074605 0.794577 0.977507 O\n0.110820 0.463065 0.119746 O\n0.889180 0.536935 0.880254 O\n0.564982 0.452164 0.066933 O\n0.435018 0.547836 0.933067 O\n0.419759 0.887522 0.317460 O\n0.580241 0.112478 0.682540 O\n0.188841 0.873130 0.188109 O\n0.811159 0.126870 0.811891 O\n0.036170 0.622990 0.278664 O\n0.963830 0.377010 0.721336 O\n0.558281 0.624983 0.224636 O\n0.441719 0.375017 0.775364 O\n0.537545 0.467521 0.391746 O\n0.462455 0.532479 0.608254 O\n0.925511 0.213506 0.365822 O\n0.074489 0.786494 0.634178 O\n0.054775 0.462172 0.469006 O\n0.945225 0.537828 0.530994 O\n0.622776 0.200355 0.481906 O\n0.377224 0.799645 0.518094 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Rb",
"Se",
"O"
],
"chemical_system": "O-Rb-Se",
"density": 3.1760111841358127,
"density_atomic": 0.050238860685746366,
"volume": 716.5767596758782,
"volume_molar": 11.987016978091194,
"formula_full": "Rb6 Se6 O24",
"formula_reduced": "RbSeO4",
"formula_anonymous": "ABC4",
"energy": -180.30693755,
"energy_per_atom": -5.008526043055555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.44293755,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.566205,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.459000Z",
"spacegroup": 2
},
{
"id": "mp-557835",
"created_at": "2022-09-04T14:39:07.650376Z",
"structure_string": "Tl2 F2\n1.0\n3.842626 0.000000 0.000000\n0.000000 3.842626 0.000000\n0.000000 0.000000 6.317102\nTl F\n2 2\ndirect\n0.000000 0.500000 0.753352 Tl\n0.500000 0.000000 0.246648 Tl\n0.500000 0.000000 0.853267 F\n0.000000 0.500000 0.146733 F\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Tl",
"F"
],
"chemical_system": "F-Tl",
"density": 7.953395290873438,
"density_atomic": 0.042883069913053636,
"volume": 93.27690410481544,
"volume_molar": 14.04316615440551,
"formula_full": "Tl2 F2",
"formula_reduced": "TlF",
"formula_anonymous": "AB",
"energy": -16.39318672,
"energy_per_atom": -4.09829668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.46918672,
"band_gap": 2.9859,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.53e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.392000Z",
"spacegroup": 129
}
]
}