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=12172",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=12170",
"results": [
{
"id": "mp-1228025",
"created_at": "2022-09-04T14:39:38.727904Z",
"structure_string": "Ba3 Sr1 Cl4 F4\n1.0\n4.388446 0.000000 0.000000\n0.000000 4.388446 0.000000\n0.000000 0.000000 14.573328\nBa Sr Cl F\n3 1 4 4\ndirect\n0.500000 0.500000 0.896447 Ba\n0.000000 0.000000 0.107921 Ba\n0.000000 0.000000 0.598044 Ba\n0.500000 0.500000 0.400776 Sr\n0.500000 0.500000 0.186188 Cl\n0.500000 0.500000 0.672358 Cl\n0.000000 0.000000 0.328640 Cl\n0.000000 0.000000 0.820237 Cl\n0.500000 0.000000 0.001774 F\n0.500000 0.000000 0.492920 F\n0.000000 0.500000 0.001774 F\n0.000000 0.500000 0.492920 F\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Ba",
"Sr",
"Cl",
"F"
],
"chemical_system": "Ba-Cl-F-Sr",
"density": 4.244575040495966,
"density_atomic": 0.04275638598197693,
"volume": 280.6598295061316,
"volume_molar": 14.084774991362714,
"formula_full": "Ba3 Sr1 Cl4 F4",
"formula_reduced": "Ba3Sr(ClF)4",
"formula_anonymous": "AB3C4D4",
"energy": -65.58189792,
"energy_per_atom": -5.4651581600000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.27789792,
"band_gap": 5.585100000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009005,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.236000Z",
"spacegroup": 99
},
{
"id": "mp-1213331",
"created_at": "2022-09-04T14:39:41.362324Z",
"structure_string": "Ga8 P8 H36 N8 O36 F4\n1.0\n9.720033 0.000000 0.000000\n0.000000 9.885722 0.000000\n0.000000 0.000000 10.100971\nGa P H N O F\n8 8 36 8 36 4\ndirect\n0.155165 0.521308 0.177552 Ga\n0.344835 0.478692 0.677552 Ga\n0.844835 0.021308 0.322448 Ga\n0.655165 0.978692 0.822448 Ga\n0.398440 0.260973 0.141099 Ga\n0.101560 0.739027 0.641099 Ga\n0.601560 0.760973 0.358901 Ga\n0.898440 0.239027 0.858901 Ga\n0.078929 0.202738 0.142011 P\n0.421071 0.797262 0.642011 P\n0.921071 0.702738 0.357989 P\n0.578929 0.297262 0.857989 P\n0.422487 0.483935 0.363539 P\n0.077513 0.516065 0.863539 P\n0.577513 0.983935 0.136461 P\n0.922487 0.016065 0.636461 P\n0.250394 0.177904 0.749037 H\n0.249606 0.822096 0.249037 H\n0.749606 0.677904 0.750963 H\n0.750394 0.322096 0.250963 H\n0.721567 0.382202 0.094785 H\n0.778433 0.617798 0.594785 H\n0.278433 0.882202 0.405215 H\n0.221567 0.117798 0.905215 H\n0.119607 0.326456 0.549385 H\n0.380393 0.673544 0.049385 H\n0.880393 0.826456 0.950615 H\n0.619607 0.173544 0.450615 H\n0.359155 0.064340 0.815795 H\n0.140845 0.935660 0.315795 H\n0.640845 0.564340 0.684205 H\n0.859155 0.435660 0.184205 H\n0.494839 0.066660 0.493317 H\n0.005161 0.933340 0.993317 H\n0.505161 0.566660 0.006683 H\n0.994839 0.433340 0.506683 H\n0.046659 0.321592 0.392964 H\n0.453341 0.678408 0.892964 H\n0.953341 0.821592 0.107036 H\n0.546659 0.178408 0.607036 H\n0.460393 0.232719 0.469014 H\n0.039607 0.767281 0.969014 H\n0.539607 0.732719 0.030986 H\n0.960393 0.267281 0.530986 H\n0.198973 0.015285 0.771975 H\n0.301027 0.984715 0.271975 H\n0.801027 0.515285 0.728025 H\n0.698973 0.484715 0.228025 H\n0.207774 0.564611 0.489934 H\n0.292226 0.435389 0.989934 H\n0.792226 0.064611 0.010066 H\n0.707774 0.935389 0.510066 H\n0.029661 0.336514 0.494146 N\n0.470339 0.663486 0.994146 N\n0.970339 0.836514 0.005854 N\n0.529661 0.163486 0.505854 N\n0.257133 0.093187 0.811821 N\n0.242867 0.906813 0.311821 N\n0.742867 0.593187 0.688179 N\n0.757133 0.406813 0.188179 N\n0.232769 0.156809 0.130032 O\n0.267231 0.843191 0.630032 O\n0.767231 0.656809 0.369968 O\n0.732769 0.343191 0.869968 O\n0.453883 0.341914 0.301697 O\n0.046117 0.658086 0.801697 O\n0.546117 0.841914 0.198303 O\n0.953883 0.158086 0.698303 O\n0.308577 0.429858 0.087365 O\n0.191423 0.570142 0.587365 O\n0.691423 0.929858 0.412635 O\n0.808577 0.070142 0.912635 O\n0.267452 0.518751 0.342963 O\n0.232548 0.481249 0.842963 O\n0.732548 0.018751 0.157037 O\n0.767452 0.981249 0.657037 O\n0.065342 0.337951 0.218740 O\n0.434658 0.662049 0.718740 O\n0.934658 0.837951 0.281260 O\n0.565342 0.162049 0.781260 O\n0.029765 0.216635 0.996743 O\n0.470235 0.783365 0.496743 O\n0.970235 0.716635 0.503257 O\n0.529765 0.283365 0.003257 O\n0.003019 0.089639 0.216540 O\n0.496981 0.910361 0.716540 O\n0.996981 0.589639 0.283460 O\n0.503019 0.410361 0.783460 O\n0.045690 0.529770 0.012509 O\n0.454310 0.470230 0.512509 O\n0.954310 0.029770 0.487490 O\n0.545690 0.970230 0.987491 O\n0.481918 0.089000 0.203245 O\n0.018082 0.911000 0.703245 O\n0.518082 0.589000 0.296755 O\n0.981918 0.411000 0.796755 O\n0.228427 0.701844 0.137621 F\n0.271573 0.298156 0.637621 F\n0.771573 0.201844 0.362379 F\n0.728427 0.798156 0.862379 F\n",
"nsites": 100,
"nelements": 6,
"elements": [
"Ga",
"P",
"H",
"N",
"O",
"F"
],
"chemical_system": "F-Ga-H-N-O-P",
"density": 2.74741604647222,
"density_atomic": 0.10302929854633563,
"volume": 970.5976980424334,
"volume_molar": 5.845075958943511,
"formula_full": "Ga8 P8 H36 N8 O36 F4",
"formula_reduced": "Ga2P2H9N2O9F",
"formula_anonymous": "AB2C2D2E9F9",
"energy": -615.6269636999999,
"energy_per_atom": -6.156269636999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -586.1589637,
"band_gap": 4.2977,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001923,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.628000Z",
"spacegroup": 19
},
{
"id": "mp-17119",
"created_at": "2022-09-04T14:39:41.383733Z",
"structure_string": "Sr1 Cu3 Sn4 O12\n1.0\n-3.900189 3.900189 3.900189\n3.900189 -3.900189 3.900189\n3.900189 3.900189 -3.900189\nSr Cu Sn O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Sn\n0.500000 0.000000 0.000000 Sn\n0.000000 0.500000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.309359 0.137986 0.828627 O\n0.690641 0.862014 0.171373 O\n0.690641 0.519268 0.828627 O\n0.480732 0.171373 0.309359 O\n0.171373 0.309359 0.480732 O\n0.828627 0.309359 0.137986 O\n0.862014 0.171373 0.690641 O\n0.828627 0.690641 0.519268 O\n0.309359 0.480732 0.171373 O\n0.519268 0.828627 0.690641 O\n0.171373 0.690641 0.862014 O\n0.137986 0.828627 0.309359 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Cu",
"Sn",
"O"
],
"chemical_system": "Cu-O-Sn-Sr",
"density": 6.613109021427271,
"density_atomic": 0.08427777183319017,
"volume": 237.31049795176983,
"volume_molar": 7.1455861124562485,
"formula_full": "Sr1 Cu3 Sn4 O12",
"formula_reduced": "SrCu3(SnO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -126.28098429000002,
"energy_per_atom": -6.314049214500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.03698429,
"band_gap": 0.4531,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.0262361,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.620000Z",
"spacegroup": 204
},
{
"id": "mp-859099",
"created_at": "2022-09-04T14:39:40.723961Z",
"structure_string": "Li8 V2 F12\n1.0\n3.258389 0.000000 0.000000\n0.000000 7.597519 0.000000\n0.000000 0.000000 14.152092\nLi V F\n8 2 12\ndirect\n0.500000 0.001353 0.243583 Li\n0.000000 0.248368 0.617127 Li\n0.000000 0.251632 0.117127 Li\n0.500000 0.498647 0.743583 Li\n0.500000 0.501353 0.256417 Li\n0.000000 0.748368 0.882873 Li\n0.000000 0.751632 0.382873 Li\n0.500000 0.998647 0.756417 Li\n0.500000 0.000000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.000000 0.062673 0.197707 F\n0.500000 0.113712 0.639756 F\n0.000000 0.177313 0.486139 F\n0.000000 0.322687 0.986139 F\n0.500000 0.386288 0.139756 F\n0.000000 0.437327 0.697707 F\n0.000000 0.562673 0.302293 F\n0.500000 0.613712 0.860244 F\n0.000000 0.677313 0.013861 F\n0.000000 0.822687 0.513861 F\n0.500000 0.886288 0.360244 F\n0.000000 0.937327 0.802293 F\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Li",
"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 1.8266537874408644,
"density_atomic": 0.06279532490853729,
"volume": 350.3445524335365,
"volume_molar": 9.590110042063442,
"formula_full": "Li8 V2 F12",
"formula_reduced": "Li4VF6",
"formula_anonymous": "AB4C6",
"energy": -122.9845657,
"energy_per_atom": -5.590207531818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.04056570000002,
"band_gap": 2.1795,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.000838,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.226000Z",
"spacegroup": 55
},
{
"id": "mp-778379",
"created_at": "2022-09-04T14:39:41.459797Z",
"structure_string": "Tb16 W8 O48\n1.0\n5.633012 0.000000 0.000000\n0.000000 10.671040 0.000000\n0.000000 0.000000 16.214305\nTb W O\n16 8 48\ndirect\n0.898758 0.641884 0.061848 Tb\n0.398758 0.858116 0.061848 Tb\n0.948974 0.854829 0.230549 Tb\n0.448974 0.645171 0.230549 Tb\n0.948974 0.354829 0.269451 Tb\n0.448974 0.145171 0.269451 Tb\n0.398758 0.358116 0.438152 Tb\n0.898758 0.141884 0.438152 Tb\n0.101242 0.858116 0.561848 Tb\n0.601242 0.641884 0.561848 Tb\n0.551026 0.854829 0.730549 Tb\n0.051026 0.645171 0.730549 Tb\n0.551026 0.354829 0.769451 Tb\n0.051026 0.145171 0.769451 Tb\n0.101242 0.358116 0.938152 Tb\n0.601242 0.141884 0.938152 Tb\n0.389409 0.379068 0.119874 W\n0.889409 0.120932 0.119874 W\n0.389409 0.879068 0.380126 W\n0.889409 0.620932 0.380126 W\n0.110591 0.379068 0.619874 W\n0.610591 0.120932 0.619874 W\n0.110591 0.879068 0.880126 W\n0.610591 0.620932 0.880126 W\n0.919294 0.215526 0.022254 O\n0.419294 0.284474 0.022254 O\n0.122906 0.458493 0.072347 O\n0.622906 0.041507 0.072347 O\n0.094216 0.988794 0.106868 O\n0.594216 0.511206 0.106868 O\n0.675632 0.769962 0.146549 O\n0.175632 0.730038 0.146549 O\n0.658757 0.268878 0.170711 O\n0.158757 0.231122 0.170711 O\n0.816547 0.059291 0.230978 O\n0.316547 0.440709 0.230978 O\n0.316547 0.940709 0.269022 O\n0.816547 0.559291 0.269022 O\n0.658757 0.768878 0.329289 O\n0.158757 0.731122 0.329289 O\n0.675632 0.269962 0.353451 O\n0.175632 0.230038 0.353451 O\n0.094216 0.488794 0.393132 O\n0.594216 0.011206 0.393132 O\n0.122906 0.958493 0.427653 O\n0.622906 0.541507 0.427653 O\n0.419294 0.784474 0.477746 O\n0.919294 0.715526 0.477746 O\n0.080706 0.284474 0.522254 O\n0.580706 0.215526 0.522254 O\n0.377094 0.458493 0.572347 O\n0.877094 0.041507 0.572347 O\n0.405784 0.988794 0.606868 O\n0.905784 0.511206 0.606868 O\n0.824368 0.769962 0.646549 O\n0.324368 0.730038 0.646549 O\n0.841243 0.268878 0.670711 O\n0.341243 0.231122 0.670711 O\n0.183453 0.440709 0.730978 O\n0.683453 0.059291 0.730978 O\n0.183453 0.940709 0.769022 O\n0.683453 0.559291 0.769022 O\n0.841243 0.768878 0.829289 O\n0.341243 0.731122 0.829289 O\n0.824368 0.269962 0.853451 O\n0.324368 0.230038 0.853451 O\n0.405784 0.488794 0.893132 O\n0.905784 0.011206 0.893132 O\n0.377094 0.958493 0.927653 O\n0.877094 0.541507 0.927653 O\n0.080706 0.784474 0.977746 O\n0.580706 0.715526 0.977746 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Tb",
"W",
"O"
],
"chemical_system": "O-Tb-W",
"density": 8.146427645870666,
"density_atomic": 0.07387316974448348,
"volume": 974.6434361627842,
"volume_molar": 8.151999949142168,
"formula_full": "Tb16 W8 O48",
"formula_reduced": "Tb2WO6",
"formula_anonymous": "AB2C6",
"energy": -653.2076615799999,
"energy_per_atom": -9.072328633055555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -584.72766158,
"band_gap": 2.9538,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002598,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.336000Z",
"spacegroup": 61
},
{
"id": "mp-608551",
"created_at": "2022-09-04T14:39:36.783159Z",
"structure_string": "Ti2 Al4 Br16\n1.0\n6.402735 0.000000 0.000000\n0.000000 10.469390 0.000000\n0.000000 0.000000 13.512877\nTi Al Br\n2 4 16\ndirect\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.609934 0.500000 0.177554 Al\n0.390066 0.500000 0.822446 Al\n0.890066 0.000000 0.677554 Al\n0.109934 0.000000 0.322446 Al\n0.259721 0.000000 0.666811 Br\n0.754146 0.674111 0.089820 Br\n0.696382 0.500000 0.340330 Br\n0.245854 0.325889 0.910180 Br\n0.803618 0.000000 0.840330 Br\n0.754146 0.325889 0.089820 Br\n0.196382 0.000000 0.159670 Br\n0.240279 0.500000 0.166811 Br\n0.745854 0.825889 0.589820 Br\n0.254146 0.825889 0.410180 Br\n0.245854 0.674111 0.910180 Br\n0.740279 0.000000 0.333189 Br\n0.303618 0.500000 0.659670 Br\n0.759721 0.500000 0.833189 Br\n0.254146 0.174111 0.410180 Br\n0.745854 0.174111 0.589820 Br\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ti",
"Al",
"Br"
],
"chemical_system": "Al-Br-Ti",
"density": 2.717058275888458,
"density_atomic": 0.024287787338681963,
"volume": 905.8050325136734,
"volume_molar": 24.79493366778963,
"formula_full": "Ti2 Al4 Br16",
"formula_reduced": "Ti(AlBr4)2",
"formula_anonymous": "AB2C8",
"energy": -89.21882421,
"energy_per_atom": -4.055401100454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.67482421,
"band_gap": 0.3412,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.32e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.402000Z",
"spacegroup": 58
},
{
"id": "mp-9819",
"created_at": "2022-09-04T14:39:40.737616Z",
"structure_string": "Rb1 As1 F6\n1.0\n3.408600 -3.866983 0.000000\n3.408600 3.866983 0.000000\n-0.978408 0.000000 5.061109\nRb As F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 As\n0.269012 0.212160 0.921573 F\n0.921573 0.269012 0.212160 F\n0.787840 0.078427 0.730988 F\n0.078427 0.730988 0.787840 F\n0.730988 0.787840 0.078427 F\n0.212160 0.921573 0.269012 F\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Rb",
"As",
"F"
],
"chemical_system": "As-F-Rb",
"density": 3.4148943669598624,
"density_atomic": 0.05996060388240158,
"volume": 133.4209377825829,
"volume_molar": 10.043495845723957,
"formula_full": "Rb1 As1 F6",
"formula_reduced": "RbAsF6",
"formula_anonymous": "ABC6",
"energy": -39.16414281,
"energy_per_atom": -4.89551785125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.39214281,
"band_gap": 5.0688,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.1e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.138000Z",
"spacegroup": 148
},
{
"id": "mp-1211966",
"created_at": "2022-09-04T14:39:31.531034Z",
"structure_string": "K12 Gd4 Cl24\n1.0\n7.853936 0.000000 0.000000\n0.000000 12.735072 0.000000\n0.000000 4.226457 12.581859\nK Gd Cl\n12 4 24\ndirect\n0.436405 0.733755 0.315353 K\n0.563595 0.266245 0.684647 K\n0.936405 0.766245 0.684647 K\n0.063595 0.233755 0.315353 K\n0.967374 0.640895 0.098737 K\n0.032626 0.359105 0.901263 K\n0.467374 0.859105 0.901263 K\n0.532626 0.140895 0.098737 K\n0.933967 0.887129 0.320453 K\n0.066033 0.112871 0.679547 K\n0.433967 0.612871 0.679547 K\n0.566033 0.387129 0.320453 K\n0.000000 0.500000 0.500000 Gd\n0.500000 0.000000 0.500000 Gd\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.000000 Gd\n0.499608 0.630844 0.119198 Cl\n0.500392 0.369156 0.880802 Cl\n0.999608 0.869156 0.880802 Cl\n0.000392 0.130844 0.119198 Cl\n0.289594 0.995877 0.343013 Cl\n0.710406 0.004123 0.656987 Cl\n0.789594 0.504123 0.656987 Cl\n0.210406 0.495877 0.343013 Cl\n0.783607 0.608051 0.344826 Cl\n0.216393 0.391949 0.655174 Cl\n0.283607 0.891949 0.655174 Cl\n0.716393 0.108051 0.344826 Cl\n0.644540 0.806560 0.499599 Cl\n0.355460 0.193440 0.500401 Cl\n0.144540 0.693440 0.500401 Cl\n0.855460 0.306560 0.499599 Cl\n0.179650 0.842482 0.140611 Cl\n0.820350 0.157518 0.859389 Cl\n0.679650 0.657518 0.859389 Cl\n0.320350 0.342482 0.140611 Cl\n0.711209 0.904161 0.104197 Cl\n0.288791 0.095839 0.895803 Cl\n0.211209 0.595839 0.895803 Cl\n0.788791 0.404161 0.104197 Cl\n",
"nsites": 40,
"nelements": 3,
"elements": [
"K",
"Gd",
"Cl"
],
"chemical_system": "Cl-Gd-K",
"density": 2.571809865063937,
"density_atomic": 0.031785307317105174,
"volume": 1258.4430787766557,
"volume_molar": 18.946303397101975,
"formula_full": "K12 Gd4 Cl24",
"formula_reduced": "K3GdCl6",
"formula_anonymous": "AB3C6",
"energy": -213.4631665,
"energy_per_atom": -5.3365791625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.7271665,
"band_gap": 2.853,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 28.0168462,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.412000Z",
"spacegroup": 14
},
{
"id": "mp-758041",
"created_at": "2022-09-04T14:39:37.972408Z",
"structure_string": "Li6 V2 C6 O18\n1.0\n3.717770 -4.683670 0.000000\n3.717770 4.683670 0.000000\n0.000000 0.000000 10.223785\nLi V C O\n6 2 6 18\ndirect\n0.105550 0.105550 0.000000 Li\n0.357070 0.397931 0.250000 Li\n0.168186 0.724836 0.250000 Li\n0.105550 0.105550 0.500000 Li\n0.724836 0.168186 0.750000 Li\n0.397931 0.357070 0.750000 Li\n0.682656 0.112917 0.250000 V\n0.112917 0.682656 0.750000 V\n0.574254 0.159287 0.015995 C\n0.742459 0.709284 0.250000 C\n0.574254 0.159287 0.484005 C\n0.159287 0.574254 0.515995 C\n0.709284 0.742459 0.750000 C\n0.159287 0.574254 0.984005 C\n0.776122 0.132086 0.052967 O\n0.429306 0.153840 0.115181 O\n0.183846 0.517940 0.100669 O\n0.765564 0.504057 0.250000 O\n0.918244 0.889152 0.250000 O\n0.542394 0.763106 0.250000 O\n0.183846 0.517940 0.399331 O\n0.429306 0.153840 0.384819 O\n0.776122 0.132086 0.447033 O\n0.132086 0.776122 0.552967 O\n0.153840 0.429306 0.615181 O\n0.517940 0.183846 0.600669 O\n0.763106 0.542394 0.750000 O\n0.504057 0.765564 0.750000 O\n0.889152 0.918244 0.750000 O\n0.517940 0.183846 0.899331 O\n0.153840 0.429306 0.884819 O\n0.132086 0.776122 0.947033 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"V",
"C",
"O"
],
"chemical_system": "C-Li-O-V",
"density": 2.348600399180341,
"density_atomic": 0.08987511682850824,
"volume": 356.0496067121623,
"volume_molar": 6.7005651536352575,
"formula_full": "Li6 V2 C6 O18",
"formula_reduced": "Li3V(CO3)3",
"formula_anonymous": "AB3C3D9",
"energy": -242.33012522,
"energy_per_atom": -7.572816413125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -226.56412522,
"band_gap": 2.6147,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0001764,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.756000Z",
"spacegroup": 40
},
{
"id": "mp-1087552",
"created_at": "2022-09-04T14:39:31.203180Z",
"structure_string": "Ce24 Se48\n1.0\n-8.684547 0.000000 0.000000\n0.000000 0.000000 -18.998501\n0.000000 -36.805563 0.000000\nCe Se\n24 48\ndirect\n0.500000 0.993141 0.706603 Ce\n0.500000 0.993141 0.293397 Ce\n-0.000000 0.006859 0.206603 Ce\n-0.000000 0.006859 0.793397 Ce\n0.500000 0.729667 0.669237 Ce\n0.500000 0.729667 0.330763 Ce\n-0.000000 0.270333 0.169237 Ce\n-0.000000 0.270333 0.830763 Ce\n0.500000 0.239415 0.634264 Ce\n0.500000 0.239415 0.365736 Ce\n-0.000000 0.760585 0.134264 Ce\n-0.000000 0.760585 0.865736 Ce\n0.500000 0.292318 0.500000 Ce\n-0.000000 0.707682 -0.000000 Ce\n-0.000000 0.463439 0.500000 Ce\n0.500000 0.536561 -0.000000 Ce\n-0.000000 0.364944 0.691200 Ce\n-0.000000 0.364944 0.308800 Ce\n0.500000 0.635056 0.191200 Ce\n0.500000 0.635056 0.808800 Ce\n-0.000000 0.603374 0.628036 Ce\n-0.000000 0.603374 0.371964 Ce\n0.500000 0.396626 0.128036 Ce\n0.500000 0.396626 0.871964 Ce\n0.250000 0.000000 0.750000 Se\n0.250000 0.000000 0.250000 Se\n0.750000 0.000000 0.250000 Se\n0.750000 0.000000 0.750000 Se\n0.500000 0.872534 0.666698 Se\n0.500000 0.872534 0.333302 Se\n-0.000000 0.127466 0.166698 Se\n-0.000000 0.127466 0.833302 Se\n0.500000 0.109503 0.664297 Se\n0.500000 0.109503 0.335703 Se\n-0.000000 0.890497 0.164297 Se\n-0.000000 0.890497 0.835703 Se\n0.500000 0.675716 0.737898 Se\n0.500000 0.675716 0.262102 Se\n-0.000000 0.324284 0.237898 Se\n-0.000000 0.324284 0.762102 Se\n0.249919 0.689347 0.629997 Se\n0.249919 0.689347 0.370003 Se\n0.749919 0.310653 0.129997 Se\n0.250081 0.310653 0.870003 Se\n0.750081 0.689347 0.370003 Se\n0.750081 0.689347 0.629997 Se\n0.250081 0.310653 0.129997 Se\n0.749919 0.310653 0.870003 Se\n0.500000 0.213136 0.561532 Se\n0.500000 0.213136 0.438468 Se\n-0.000000 0.786864 0.061532 Se\n-0.000000 0.786864 0.938468 Se\n0.248227 0.315231 0.654346 Se\n0.248227 0.315231 0.345654 Se\n0.748227 0.684769 0.154346 Se\n0.251773 0.684769 0.845654 Se\n0.751773 0.315231 0.345654 Se\n0.751773 0.315231 0.654346 Se\n0.251773 0.684769 0.154346 Se\n0.748227 0.684769 0.845654 Se\n0.250882 0.378168 0.500000 Se\n0.750882 0.621832 -0.000000 Se\n0.249118 0.621832 -0.000000 Se\n0.749118 0.378168 0.500000 Se\n-0.000000 0.542184 0.561648 Se\n-0.000000 0.542184 0.438352 Se\n0.500000 0.457816 0.061648 Se\n0.500000 0.457816 0.938352 Se\n-0.000000 0.507737 0.683781 Se\n-0.000000 0.507737 0.316219 Se\n0.500000 0.492263 0.183781 Se\n0.500000 0.492263 0.816219 Se\n",
"nsites": 72,
"nelements": 2,
"elements": [
"Ce",
"Se"
],
"chemical_system": "Ce-Se",
"density": 1.955911021427643,
"density_atomic": 0.01185639133105712,
"volume": 6072.674053141299,
"volume_molar": 50.79235824668975,
"formula_full": "Ce24 Se48",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -410.54529406,
"energy_per_atom": -5.702017973055556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -387.88929406,
"band_gap": 0.9102,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0317104,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.446000Z",
"spacegroup": 59
},
{
"id": "mp-1113732",
"created_at": "2022-09-04T14:39:31.209686Z",
"structure_string": "Rb2 Li1 Ga1 F6\n1.0\n0.000000 4.165019 4.165019\n4.165019 0.000000 4.165019\n4.165019 4.165019 0.000000\nRb Li Ga F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ga\n0.233795 0.233795 0.766205 F\n0.233795 0.766205 0.766205 F\n0.766205 0.766205 0.233795 F\n0.233795 0.766205 0.233795 F\n0.766205 0.233795 0.766205 F\n0.766205 0.233795 0.233795 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Li",
"Ga",
"F"
],
"chemical_system": "F-Ga-Li-Rb",
"density": 4.155129612128697,
"density_atomic": 0.0692020633320914,
"volume": 144.50436184267141,
"volume_molar": 8.702256074505403,
"formula_full": "Rb2 Li1 Ga1 F6",
"formula_reduced": "Rb2LiGaF6",
"formula_anonymous": "ABC2D6",
"energy": -49.142827,
"energy_per_atom": -4.914282699999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.370827,
"band_gap": 5.9815000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000323,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.489000Z",
"spacegroup": 225
},
{
"id": "mp-21190",
"created_at": "2022-09-04T14:39:37.510339Z",
"structure_string": "Pb2 S2 O6\n1.0\n5.407462 0.000000 0.000000\n0.000000 4.565639 0.000000\n0.000000 1.854148 6.238245\nPb S O\n2 2 6\ndirect\n0.250000 0.643113 0.718730 Pb\n0.750000 0.356887 0.281270 Pb\n0.750000 0.086682 0.824246 S\n0.250000 0.913318 0.175754 S\n0.024966 0.802023 0.327113 O\n0.524966 0.197977 0.672887 O\n0.975034 0.197977 0.672887 O\n0.475034 0.802023 0.327113 O\n0.250000 0.263372 0.133456 O\n0.750000 0.736628 0.866544 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Pb",
"S",
"O"
],
"chemical_system": "O-Pb-S",
"density": 6.19443377816386,
"density_atomic": 0.06492957008327686,
"volume": 154.01303269333644,
"volume_molar": 9.274881617537538,
"formula_full": "Pb2 S2 O6",
"formula_reduced": "PbSO3",
"formula_anonymous": "ABC3",
"energy": -62.54194124,
"energy_per_atom": -6.254194124,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.41994124,
"band_gap": 3.2251000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003886,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.591000Z",
"spacegroup": 11
}
]
}