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=volume&page=11532",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume&page=11530",
"results": [
{
"id": "mp-1217874",
"created_at": "2022-09-04T14:39:30.325612Z",
"structure_string": "Tb14 Ag51\n1.0\n6.417715 -11.115808 0.000000\n6.417715 11.115808 0.000000\n0.000000 0.000000 9.432628\nTb Ag\n14 51\ndirect\n0.133342 0.661274 0.500000 Tb\n0.527932 0.866658 0.500000 Tb\n0.338726 0.472068 0.500000 Tb\n0.197957 0.005006 0.500000 Tb\n0.807049 0.802043 0.500000 Tb\n0.994994 0.192951 0.500000 Tb\n0.779903 0.060035 0.000000 Tb\n0.280132 0.220097 0.000000 Tb\n0.939965 0.719868 0.000000 Tb\n0.549389 0.614905 0.000000 Tb\n0.065516 0.450611 0.000000 Tb\n0.385095 0.934484 0.000000 Tb\n0.666667 0.333333 0.692482 Tb\n0.666667 0.333333 0.307518 Tb\n0.770657 0.998197 0.667170 Ag\n0.227539 0.229343 0.667170 Ag\n0.001803 0.772461 0.667170 Ag\n0.561924 0.668674 0.666800 Ag\n0.106750 0.438076 0.666800 Ag\n0.331326 0.893250 0.666800 Ag\n0.561924 0.668674 0.333200 Ag\n0.106750 0.438076 0.333200 Ag\n0.331326 0.893250 0.333200 Ag\n0.770657 0.998197 0.332830 Ag\n0.227539 0.229343 0.332830 Ag\n0.001803 0.772461 0.332830 Ag\n0.159453 0.710616 0.847674 Ag\n0.551164 0.840547 0.847674 Ag\n0.289384 0.448836 0.847674 Ag\n0.170664 0.953321 0.848520 Ag\n0.782657 0.829336 0.848520 Ag\n0.046679 0.217343 0.848520 Ag\n0.170664 0.953321 0.151480 Ag\n0.782657 0.829336 0.151480 Ag\n0.046679 0.217343 0.151480 Ag\n0.159453 0.710616 0.152326 Ag\n0.551164 0.840547 0.152326 Ag\n0.289384 0.448836 0.152326 Ag\n0.725130 0.154199 0.500000 Ag\n0.429069 0.274870 0.500000 Ag\n0.845801 0.570931 0.500000 Ag\n0.606402 0.511656 0.500000 Ag\n0.905254 0.393598 0.500000 Ag\n0.488344 0.094746 0.500000 Ag\n0.333333 0.666667 0.000000 Ag\n0.000000 0.000000 0.000000 Ag\n0.859142 0.255465 0.759081 Ag\n0.396323 0.140858 0.759081 Ag\n0.744535 0.603677 0.759081 Ag\n0.477747 0.407844 0.768969 Ag\n0.930097 0.522253 0.768969 Ag\n0.592156 0.069903 0.768969 Ag\n0.477747 0.407844 0.231031 Ag\n0.930097 0.522253 0.231031 Ag\n0.592156 0.069903 0.231031 Ag\n0.859142 0.255465 0.240919 Ag\n0.396323 0.140858 0.240919 Ag\n0.744535 0.603677 0.240919 Ag\n0.333333 0.666667 0.696970 Ag\n0.000000 0.000000 0.697653 Ag\n0.000000 0.000000 0.302347 Ag\n0.333333 0.666667 0.303030 Ag\n0.796840 0.341389 0.000000 Ag\n0.544549 0.203160 0.000000 Ag\n0.658611 0.455451 0.000000 Ag\n",
"nsites": 65,
"nelements": 2,
"elements": [
"Tb",
"Ag"
],
"chemical_system": "Ag-Tb",
"density": 9.533069024661904,
"density_atomic": 0.04829800477382323,
"volume": 1345.811287741414,
"volume_molar": 12.468715401808703,
"formula_full": "Tb14 Ag51",
"formula_reduced": "Tb14Ag51",
"formula_anonymous": "A14B51",
"energy": -225.39427886,
"energy_per_atom": -3.467604290153846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -225.39427886,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4026308,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.843000Z",
"spacegroup": 174
},
{
"id": "mp-1214565",
"created_at": "2022-09-04T14:44:25.662293Z",
"structure_string": "Ba10 Sn18 Bi12\n1.0\n3.724389 -6.450830 0.000000\n3.724389 6.450830 0.000000\n0.000000 0.000000 28.010807\nBa Sn Bi\n10 18 12\ndirect\n0.333333 0.666667 0.556896 Ba\n0.666667 0.333333 0.443104 Ba\n0.666667 0.333333 0.056896 Ba\n0.333333 0.666667 0.943104 Ba\n0.000000 0.000000 0.158182 Ba\n0.000000 0.000000 0.841818 Ba\n0.000000 0.000000 0.658182 Ba\n0.000000 0.000000 0.341818 Ba\n0.333333 0.666667 0.750000 Ba\n0.666667 0.333333 0.250000 Ba\n0.195643 0.391286 0.250000 Sn\n0.804357 0.608714 0.750000 Sn\n0.608714 0.804357 0.250000 Sn\n0.391286 0.195643 0.750000 Sn\n0.195643 0.804357 0.250000 Sn\n0.804357 0.195643 0.750000 Sn\n0.528162 0.056323 0.650002 Sn\n0.471838 0.943677 0.349998 Sn\n0.943677 0.471838 0.650002 Sn\n0.471838 0.943677 0.150002 Sn\n0.056323 0.528162 0.349998 Sn\n0.528162 0.056323 0.849998 Sn\n0.528162 0.471838 0.650002 Sn\n0.056323 0.528162 0.150002 Sn\n0.471838 0.528162 0.349998 Sn\n0.943677 0.471838 0.849998 Sn\n0.471838 0.528162 0.150002 Sn\n0.528162 0.471838 0.849998 Sn\n0.165771 0.331543 0.050989 Bi\n0.834229 0.668457 0.949011 Bi\n0.668457 0.834229 0.050989 Bi\n0.834229 0.668457 0.550989 Bi\n0.331543 0.165771 0.949011 Bi\n0.165771 0.331543 0.449011 Bi\n0.165771 0.834229 0.050989 Bi\n0.331543 0.165771 0.550989 Bi\n0.834229 0.165771 0.949011 Bi\n0.668457 0.834229 0.449011 Bi\n0.834229 0.165771 0.550989 Bi\n0.165771 0.834229 0.449011 Bi\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ba",
"Sn",
"Bi"
],
"chemical_system": "Ba-Bi-Sn",
"density": 7.424405203100418,
"density_atomic": 0.02971896922304635,
"volume": 1345.94170140265,
"volume_molar": 20.26362595150162,
"formula_full": "Ba10 Sn18 Bi12",
"formula_reduced": "Ba5(Sn3Bi2)3",
"formula_anonymous": "A5B6C9",
"energy": -156.99360986,
"energy_per_atom": -3.9248402464999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.99360986,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2040727,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.642000Z",
"spacegroup": 194
},
{
"id": "mp-757587",
"created_at": "2022-09-04T14:42:08.412282Z",
"structure_string": "Dy10 Bi22 O48\n1.0\n9.555539 0.000000 0.000000\n-3.187459 9.009978 0.000000\n-0.003446 -0.007612 15.634759\nDy Bi O\n10 22 48\ndirect\n0.856190 0.144008 0.892426 Dy\n0.503391 0.001281 0.998787 Dy\n0.658427 0.406615 0.874937 Dy\n0.248584 0.250174 0.751623 Dy\n0.999558 0.498100 0.500548 Dy\n0.751084 0.751255 0.752477 Dy\n0.748383 0.750182 0.249199 Dy\n0.501740 0.001382 0.499796 Dy\n0.997461 0.499184 0.997742 Dy\n0.250953 0.250805 0.250054 Dy\n0.842696 0.092158 0.626866 Bi\n0.980641 0.513213 0.736226 Bi\n0.232985 0.264193 0.981392 Bi\n0.891371 0.109326 0.358761 Bi\n0.392210 0.606982 0.859165 Bi\n0.639898 0.359948 0.610941 Bi\n0.520317 0.987280 0.768078 Bi\n0.265473 0.234068 0.516839 Bi\n0.656891 0.407199 0.374895 Bi\n0.157333 0.908899 0.874360 Bi\n0.343536 0.595243 0.625570 Bi\n0.845248 0.093793 0.122696 Bi\n0.735320 0.765444 0.484916 Bi\n0.484911 0.015180 0.233112 Bi\n0.608914 0.390733 0.139211 Bi\n0.110174 0.889527 0.640934 Bi\n0.359214 0.641395 0.391002 Bi\n0.014886 0.484681 0.264838 Bi\n0.765597 0.732826 0.013671 Bi\n0.342308 0.591502 0.123982 Bi\n0.155982 0.905760 0.374903 Bi\n0.140300 0.858725 0.108753 Bi\n0.614736 0.157141 0.887029 O\n0.899931 0.393149 0.866759 O\n0.746921 0.471236 0.010908 O\n0.719433 0.497444 0.738965 O\n0.654090 0.653359 0.883040 O\n0.894662 0.348202 0.615938 O\n0.406451 0.352157 0.865277 O\n0.982577 0.255051 0.017336 O\n0.585311 0.099142 0.632601 O\n0.752687 0.032057 0.484222 O\n0.245246 0.527942 0.979968 O\n0.088457 0.132904 0.860723 O\n0.878081 0.343278 0.390022 O\n0.779119 0.999730 0.773897 O\n0.379721 0.844924 0.890020 O\n0.847451 0.833967 0.619624 O\n0.775966 0.541148 0.507506 O\n0.510135 0.742950 0.727599 O\n0.512585 0.243786 0.477127 O\n0.009666 0.742029 0.975547 O\n0.098904 0.146643 0.634551 O\n0.210163 0.476934 0.758506 O\n0.404487 0.372699 0.641737 O\n0.252744 0.968952 0.517425 O\n0.121040 0.654583 0.609711 O\n0.624712 0.155727 0.108961 O\n0.151398 0.165017 0.383314 O\n0.225820 0.458975 0.495298 O\n0.494075 0.263040 0.272562 O\n0.993432 0.759051 0.774522 O\n0.899465 0.852300 0.364935 O\n0.490496 0.758788 0.523748 O\n0.789618 0.525489 0.242697 O\n0.288752 0.025492 0.744666 O\n0.593712 0.629138 0.360162 O\n0.280945 0.501084 0.266495 O\n0.348385 0.335256 0.117532 O\n0.009082 0.241509 0.225618 O\n0.101995 0.649445 0.385241 O\n0.597631 0.645167 0.133907 O\n0.415320 0.901585 0.366634 O\n0.708342 0.975208 0.255020 O\n0.906180 0.870533 0.140518 O\n0.218114 0.001223 0.232703 O\n0.732557 0.966820 0.989432 O\n0.398461 0.849295 0.114951 O\n0.081776 0.595981 0.130747 O\n0.277193 0.041412 0.005599 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Dy",
"Bi",
"O"
],
"chemical_system": "Bi-Dy-O",
"density": 8.623621992186624,
"density_atomic": 0.05943193574851304,
"volume": 1346.0776431466236,
"volume_molar": 10.132836301147519,
"formula_full": "Dy10 Bi22 O48",
"formula_reduced": "Dy5Bi11O24",
"formula_anonymous": "A5B11C24",
"energy": -556.68528171,
"energy_per_atom": -6.958566021375001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -523.70928171,
"band_gap": 2.6562,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0016056,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.067000Z",
"spacegroup": 1
},
{
"id": "mp-1097332",
"created_at": "2022-09-04T14:42:41.469779Z",
"structure_string": "Li2 Ca1 Tl1\n1.0\n-6.068685 6.347169 8.736742\n6.068685 -6.347169 8.736742\n6.068685 6.347169 -8.736742\nLi Ca Tl\n2 1 1\ndirect\n0.272300 0.000000 0.272300 Li\n0.727700 0.000000 0.727700 Li\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.500000 Tl\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Ca",
"Tl"
],
"chemical_system": "Ca-Li-Tl",
"density": 0.3186853800317066,
"density_atomic": 0.002971500661899502,
"volume": 1346.1211876167108,
"volume_molar": 202.66328179615502,
"formula_full": "Li2 Ca1 Tl1",
"formula_reduced": "Li2CaTl",
"formula_anonymous": "ABC2",
"energy": -3.75095977,
"energy_per_atom": -0.9377399425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -3.75095977,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.9998575,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.538000Z",
"spacegroup": 71
},
{
"id": "mp-1212489",
"created_at": "2022-09-04T14:40:57.417167Z",
"structure_string": "Hg12 P8 S32\n1.0\n11.041860 0.000000 0.000000\n0.000000 11.041860 0.000000\n0.000000 0.000000 11.041860\nHg P S\n12 8 32\ndirect\n0.127826 0.412827 0.279790 Hg\n0.372174 0.587173 0.779790 Hg\n0.872174 0.912827 0.220210 Hg\n0.279790 0.127826 0.412827 Hg\n0.627826 0.087173 0.720210 Hg\n0.779790 0.372174 0.587173 Hg\n0.220210 0.872174 0.912827 Hg\n0.720210 0.627826 0.087173 Hg\n0.412827 0.279790 0.127826 Hg\n0.912827 0.220210 0.872174 Hg\n0.087173 0.720210 0.627826 Hg\n0.587173 0.779790 0.372174 Hg\n0.414395 0.414395 0.414395 P\n0.085605 0.585605 0.914395 P\n0.585605 0.914395 0.085605 P\n0.914395 0.085605 0.585605 P\n0.133509 0.133509 0.133509 P\n0.366491 0.866491 0.633509 P\n0.866491 0.633509 0.366491 P\n0.633509 0.366491 0.866491 P\n0.518060 0.518060 0.518060 S\n0.981940 0.481940 0.018060 S\n0.481940 0.018060 0.981940 S\n0.018060 0.981940 0.481940 S\n0.026005 0.026005 0.026005 S\n0.473995 0.973995 0.526005 S\n0.973995 0.526005 0.473995 S\n0.526005 0.473995 0.973995 S\n0.013096 0.228438 0.242226 S\n0.486904 0.771562 0.742226 S\n0.986904 0.728438 0.257774 S\n0.242226 0.013096 0.228438 S\n0.513096 0.271562 0.757774 S\n0.742226 0.486904 0.771562 S\n0.257774 0.986904 0.728438 S\n0.757774 0.513096 0.271562 S\n0.228438 0.242226 0.013096 S\n0.728438 0.257774 0.986904 S\n0.271562 0.757774 0.513096 S\n0.771562 0.742226 0.486904 S\n0.024645 0.207049 0.682866 S\n0.475355 0.792951 0.182866 S\n0.975355 0.707049 0.817134 S\n0.682866 0.024645 0.207049 S\n0.524645 0.292951 0.317134 S\n0.182866 0.475355 0.792951 S\n0.817134 0.975355 0.707049 S\n0.317134 0.524645 0.292951 S\n0.207049 0.682866 0.024645 S\n0.707049 0.817134 0.975355 S\n0.292951 0.317134 0.524645 S\n0.792951 0.182866 0.475355 S\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Hg",
"P",
"S"
],
"chemical_system": "Hg-P-S",
"density": 4.540276666310914,
"density_atomic": 0.03862572413240538,
"volume": 1346.2530779163867,
"volume_molar": 15.591010641914862,
"formula_full": "Hg12 P8 S32",
"formula_reduced": "Hg3(PS4)2",
"formula_anonymous": "A2B3C8",
"energy": -202.50796008,
"energy_per_atom": -3.894383847692308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.41196008,
"band_gap": 1.6085999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000525,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.713000Z",
"spacegroup": 198
},
{
"id": "mp-1096336",
"created_at": "2022-09-04T14:44:01.049419Z",
"structure_string": "Ca1 Y1 Ag2\n1.0\n-5.986376 6.308494 8.912941\n5.986376 -6.308494 8.912941\n5.986376 6.308494 -8.912941\nCa Y Ag\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.500000 Y\n0.000000 0.250402 0.250402 Ag\n0.000000 0.749598 0.749598 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"Y",
"Ag"
],
"chemical_system": "Ag-Ca-Y",
"density": 0.42515293846562935,
"density_atomic": 0.002970908544946152,
"volume": 1346.3894763116987,
"volume_molar": 202.70367360329337,
"formula_full": "Ca1 Y1 Ag2",
"formula_reduced": "CaYAg2",
"formula_anonymous": "ABC2",
"energy": -7.77821383,
"energy_per_atom": -1.9445534575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.77821383,
"band_gap": 0.0760999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9997616,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.631000Z",
"spacegroup": 71
},
{
"id": "mp-600051",
"created_at": "2022-09-04T14:42:55.021534Z",
"structure_string": "Si24 O48\n1.0\n4.588480 -7.596408 0.000000\n4.588480 7.596408 0.000000\n0.000000 0.000000 19.314865\nSi O\n24 48\ndirect\n0.318663 0.032939 0.322063 Si\n0.032939 0.318663 0.677937 Si\n0.467061 0.181337 0.177937 Si\n0.181337 0.467061 0.822063 Si\n0.681337 0.967061 0.677937 Si\n0.967061 0.681337 0.322063 Si\n0.532939 0.818663 0.822063 Si\n0.818663 0.532939 0.177937 Si\n0.174445 0.168323 0.082429 Si\n0.168323 0.174445 0.917571 Si\n0.331677 0.325555 0.417571 Si\n0.325555 0.331677 0.582429 Si\n0.825555 0.831677 0.917571 Si\n0.831677 0.825555 0.082429 Si\n0.668323 0.674445 0.582429 Si\n0.674445 0.668323 0.417571 Si\n0.169870 0.481485 0.320918 Si\n0.481485 0.169870 0.679082 Si\n0.018515 0.330130 0.179082 Si\n0.330130 0.018515 0.820918 Si\n0.830130 0.518515 0.679082 Si\n0.518515 0.830130 0.320918 Si\n0.981485 0.669870 0.820918 Si\n0.669870 0.981485 0.179082 Si\n0.359446 0.140554 0.250000 O\n0.140554 0.359446 0.750000 O\n0.640554 0.859446 0.750000 O\n0.859446 0.640554 0.250000 O\n0.137048 0.862952 0.315234 O\n0.862952 0.137048 0.684766 O\n0.637048 0.362952 0.184766 O\n0.362952 0.637048 0.815234 O\n0.470427 0.982446 0.338238 O\n0.982445 0.470427 0.661762 O\n0.517555 0.029573 0.161762 O\n0.029573 0.517555 0.838238 O\n0.529573 0.017555 0.661762 O\n0.017555 0.529573 0.338238 O\n0.482445 0.970427 0.838238 O\n0.970427 0.482445 0.161762 O\n0.311011 0.148532 0.385292 O\n0.148532 0.311011 0.614708 O\n0.351468 0.188989 0.114708 O\n0.188989 0.351468 0.885292 O\n0.688989 0.851468 0.614708 O\n0.851468 0.688989 0.385292 O\n0.648532 0.811011 0.885292 O\n0.811011 0.648532 0.114708 O\n0.127827 0.310996 0.115327 O\n0.310996 0.127827 0.884673 O\n0.189004 0.372173 0.384673 O\n0.372173 0.189004 0.615327 O\n0.872173 0.689004 0.884673 O\n0.689004 0.872173 0.115327 O\n0.810996 0.627827 0.615327 O\n0.627827 0.810996 0.384673 O\n0.200203 0.200203 0.000000 O\n0.299797 0.299797 0.500000 O\n0.799797 0.799797 0.000000 O\n0.700203 0.700203 0.500000 O\n0.022702 0.977298 0.098994 O\n0.977298 0.022702 0.901006 O\n0.522702 0.477298 0.401006 O\n0.477298 0.522702 0.598994 O\n0.129192 0.370808 0.250000 O\n0.370808 0.129192 0.750000 O\n0.870808 0.629192 0.750000 O\n0.629192 0.870808 0.250000 O\n0.346044 0.653956 0.309322 O\n0.653956 0.346044 0.690678 O\n0.846044 0.153956 0.190678 O\n0.153956 0.846044 0.809322 O\n",
"nsites": 72,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.7783717335906506,
"density_atomic": 0.053472895117305824,
"volume": 1346.4765624163506,
"volume_molar": 11.262043595711374,
"formula_full": "Si24 O48",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -601.93247956,
"energy_per_atom": -8.360173327222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -568.95647956,
"band_gap": 5.5706,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0047544,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.762000Z",
"spacegroup": 64
},
{
"id": "mp-553953",
"created_at": "2022-09-04T14:46:52.692323Z",
"structure_string": "In8 W12 O48\n1.0\n9.868478 0.000000 0.000000\n0.000000 9.954592 0.000000\n0.000000 0.000000 13.706819\nIn W O\n8 12 48\ndirect\n0.250380 0.963769 0.119809 In\n0.750380 0.536231 0.619809 In\n0.249620 0.463769 0.380191 In\n0.749620 0.036231 0.880191 In\n0.249620 0.036231 0.619809 In\n0.750380 0.963769 0.380191 In\n0.250380 0.536231 0.880191 In\n0.749620 0.463769 0.119809 In\n0.104115 0.884935 0.855262 W\n0.895885 0.384935 0.855262 W\n0.604115 0.615065 0.355262 W\n0.471137 0.250000 0.000000 W\n0.528863 0.750000 0.000000 W\n0.895885 0.115065 0.144738 W\n0.395885 0.384935 0.644738 W\n0.971137 0.250000 0.500000 W\n0.104115 0.615065 0.144738 W\n0.028863 0.750000 0.500000 W\n0.604115 0.884935 0.644738 W\n0.395885 0.115065 0.355262 W\n0.866520 0.129992 0.435736 O\n0.866520 0.370008 0.564264 O\n0.826670 0.073666 0.026568 O\n0.319764 0.006777 0.264290 O\n0.139414 0.790226 0.170798 O\n0.422013 0.907942 0.643837 O\n0.826670 0.426334 0.973432 O\n0.639414 0.790226 0.329202 O\n0.673330 0.926334 0.526568 O\n0.133480 0.870008 0.564264 O\n0.680236 0.993223 0.735710 O\n0.319764 0.493223 0.735710 O\n0.173330 0.573666 0.026568 O\n0.819764 0.006777 0.235710 O\n0.133480 0.629992 0.435736 O\n0.180236 0.993223 0.764290 O\n0.360586 0.290226 0.329202 O\n0.922013 0.907942 0.856163 O\n0.639414 0.709774 0.670798 O\n0.633480 0.629992 0.064264 O\n0.139414 0.709774 0.829202 O\n0.673330 0.573666 0.473432 O\n0.180236 0.506777 0.235710 O\n0.077987 0.407942 0.856163 O\n0.077987 0.092058 0.143837 O\n0.422123 0.834945 0.088092 O\n0.860586 0.290226 0.170798 O\n0.366520 0.129992 0.064264 O\n0.633480 0.870008 0.935736 O\n0.577877 0.334945 0.088092 O\n0.360586 0.209774 0.670798 O\n0.326670 0.426334 0.526568 O\n0.922123 0.665055 0.588092 O\n0.577987 0.092058 0.356163 O\n0.819764 0.493223 0.764290 O\n0.077877 0.334945 0.411908 O\n0.326670 0.073666 0.473432 O\n0.922123 0.834945 0.411908 O\n0.077877 0.165055 0.588092 O\n0.422013 0.592058 0.356163 O\n0.577877 0.165055 0.911908 O\n0.922013 0.592058 0.143837 O\n0.577987 0.407942 0.643837 O\n0.366520 0.370008 0.935736 O\n0.422123 0.665055 0.911908 O\n0.680236 0.506777 0.264290 O\n0.860586 0.209774 0.829202 O\n0.173330 0.926334 0.973432 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"In",
"W",
"O"
],
"chemical_system": "In-O-W",
"density": 4.8004065579306765,
"density_atomic": 0.05050083893853538,
"volume": 1346.5122843357685,
"volume_molar": 11.924833104910503,
"formula_full": "In8 W12 O48",
"formula_reduced": "In2(WO4)3",
"formula_anonymous": "A2B3C12",
"energy": -556.29943864,
"energy_per_atom": -8.180874097647058,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -470.06743864,
"band_gap": 4.2459,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9.84e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.977000Z",
"spacegroup": 60
},
{
"id": "mp-1520394",
"created_at": "2022-09-04T14:43:14.002313Z",
"structure_string": "Ba4 Tb4 Eu4 V4 O24\n1.0\n11.592879 0.000000 0.000000\n0.000000 11.204565 0.000000\n0.000000 0.000000 10.367638\nBa Tb Eu V O\n4 4 4 4 24\ndirect\n0.000000 -0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 -0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.750945 0.751219 0.746118 Tb\n0.249055 0.248781 0.746118 Tb\n0.249055 0.751219 0.253882 Tb\n0.750945 0.248781 0.253882 Tb\n0.000000 0.500000 0.500000 Eu\n0.500000 -0.000000 0.000000 Eu\n-0.000000 0.500000 0.000000 Eu\n-0.000000 -0.000000 0.500000 Eu\n0.251762 0.247104 0.252962 V\n0.748238 0.752896 0.252962 V\n0.748238 0.247104 0.747038 V\n0.251762 0.752896 0.747038 V\n0.016901 0.224979 0.278714 O\n0.983099 0.775021 0.278714 O\n0.983099 0.224979 0.721286 O\n0.016901 0.775021 0.721286 O\n0.274915 0.018934 0.220361 O\n0.274915 0.981066 0.779639 O\n0.725085 0.981066 0.220361 O\n0.725085 0.018934 0.779639 O\n0.219705 0.278508 0.026657 O\n0.780295 0.278508 0.973343 O\n0.219705 0.721492 0.973343 O\n0.780295 0.721492 0.026657 O\n0.478687 0.266629 0.228087 O\n0.521313 0.733371 0.228087 O\n0.521313 0.266629 0.771913 O\n0.478687 0.733371 0.771913 O\n0.219184 0.483033 0.275868 O\n0.219184 0.516967 0.724132 O\n0.780816 0.516967 0.275868 O\n0.780816 0.483033 0.724132 O\n0.267111 0.228200 0.474135 O\n0.732889 0.228200 0.525865 O\n0.267111 0.771800 0.525865 O\n0.732889 0.771800 0.474135 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Tb",
"Eu",
"V",
"O"
],
"chemical_system": "Ba-Eu-O-Tb-V",
"density": 2.935435214488964,
"density_atomic": 0.02970255872258718,
"volume": 1346.6853267958418,
"volume_molar": 20.274821493477894,
"formula_full": "Ba4 Tb4 Eu4 V4 O24",
"formula_reduced": "BaTbEuVO6",
"formula_anonymous": "ABCDE6",
"energy": -223.79921371,
"energy_per_atom": -5.5949803427500004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.51121371,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.4074279,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.211000Z",
"spacegroup": 16
},
{
"id": "mp-1198008",
"created_at": "2022-09-04T14:46:17.212398Z",
"structure_string": "Ca4 V4 Si16 H32 O60\n1.0\n9.768930 0.000000 0.000000\n0.000000 9.844250 0.000000\n0.000000 0.000000 14.005595\nCa V Si H O\n4 4 16 32 60\ndirect\n0.882031 0.416326 0.750000 Ca\n0.382031 0.083674 0.750000 Ca\n0.117969 0.583674 0.250000 Ca\n0.617969 0.916326 0.250000 Ca\n0.025236 0.095074 0.750000 V\n0.525236 0.404926 0.750000 V\n0.974764 0.904926 0.250000 V\n0.474764 0.595074 0.250000 V\n0.683130 0.404272 0.963964 Si\n0.183130 0.095728 0.536036 Si\n0.316870 0.595728 0.463964 Si\n0.816870 0.904272 0.036036 Si\n0.316870 0.595728 0.036036 Si\n0.816870 0.904272 0.463964 Si\n0.683130 0.404272 0.536036 Si\n0.183130 0.095728 0.963964 Si\n0.893786 0.183847 0.955523 Si\n0.393786 0.316153 0.544477 Si\n0.106214 0.816153 0.455523 Si\n0.606214 0.683847 0.044477 Si\n0.106214 0.816153 0.044477 Si\n0.606214 0.683847 0.455523 Si\n0.893786 0.183847 0.544477 Si\n0.393786 0.316153 0.955523 Si\n0.914923 0.630781 0.887183 H\n0.414923 0.869219 0.612817 H\n0.085077 0.369219 0.387183 H\n0.585077 0.130781 0.112817 H\n0.085077 0.369219 0.112817 H\n0.585077 0.130781 0.387183 H\n0.914923 0.630781 0.612817 H\n0.414923 0.869219 0.887183 H\n0.055573 0.569435 0.914529 H\n0.555573 0.930565 0.585471 H\n0.944427 0.430565 0.414529 H\n0.444427 0.069435 0.085471 H\n0.944427 0.430565 0.085471 H\n0.444427 0.069435 0.414529 H\n0.055573 0.569435 0.585471 H\n0.555573 0.930565 0.914529 H\n0.196629 0.369243 0.695864 H\n0.696629 0.130757 0.804136 H\n0.803371 0.630757 0.195864 H\n0.303371 0.869243 0.304136 H\n0.803371 0.630757 0.304136 H\n0.303371 0.869243 0.195864 H\n0.196629 0.369243 0.804136 H\n0.696629 0.130757 0.695864 H\n0.827919 0.779059 0.750000 H\n0.327919 0.720941 0.750000 H\n0.172081 0.220941 0.250000 H\n0.672081 0.279059 0.250000 H\n0.689356 0.696511 0.750000 H\n0.189356 0.803489 0.750000 H\n0.310644 0.303489 0.250000 H\n0.810644 0.196511 0.250000 H\n0.678239 0.413119 0.848534 O\n0.178239 0.086881 0.651466 O\n0.321761 0.586881 0.348534 O\n0.821761 0.913119 0.151466 O\n0.321761 0.586881 0.151466 O\n0.821761 0.913119 0.348534 O\n0.678239 0.413119 0.651466 O\n0.178239 0.086881 0.848534 O\n0.909120 0.202901 0.841560 O\n0.409120 0.297099 0.658440 O\n0.090880 0.797099 0.341560 O\n0.590880 0.702901 0.158440 O\n0.090880 0.797099 0.158440 O\n0.590880 0.702901 0.341560 O\n0.909120 0.202901 0.658440 O\n0.409120 0.297099 0.841560 O\n0.799215 0.051021 0.981798 O\n0.299215 0.448979 0.518202 O\n0.200785 0.948979 0.481798 O\n0.700785 0.551021 0.018202 O\n0.200785 0.948979 0.018202 O\n0.700785 0.551021 0.481798 O\n0.799215 0.051021 0.518202 O\n0.299215 0.448979 0.981798 O\n0.544538 0.329104 0.006560 O\n0.044538 0.170896 0.493440 O\n0.455462 0.670896 0.506560 O\n0.955462 0.829104 0.993440 O\n0.455462 0.670896 0.993440 O\n0.955462 0.829104 0.506560 O\n0.544538 0.329104 0.493440 O\n0.044538 0.170896 0.006560 O\n0.816435 0.316800 0.002154 O\n0.316435 0.183200 0.497846 O\n0.183565 0.683200 0.502154 O\n0.683565 0.816800 0.997846 O\n0.183565 0.683200 0.997846 O\n0.683565 0.816800 0.502154 O\n0.816435 0.316800 0.497846 O\n0.316435 0.183200 0.002154 O\n0.957902 0.941638 0.750000 O\n0.457902 0.558362 0.750000 O\n0.042098 0.058362 0.250000 O\n0.542098 0.441638 0.250000 O\n0.971909 0.550339 0.878781 O\n0.471909 0.949661 0.621219 O\n0.028091 0.449661 0.378781 O\n0.528091 0.050339 0.121219 O\n0.028091 0.449661 0.121219 O\n0.528091 0.050339 0.378781 O\n0.971909 0.550339 0.621219 O\n0.471909 0.949661 0.878781 O\n0.133850 0.364564 0.750000 O\n0.633850 0.135436 0.750000 O\n0.866150 0.635436 0.250000 O\n0.366150 0.864564 0.250000 O\n0.788459 0.687019 0.750000 O\n0.288459 0.812981 0.750000 O\n0.211541 0.312981 0.250000 O\n0.711541 0.187019 0.250000 O\n",
"nsites": 116,
"nelements": 5,
"elements": [
"Ca",
"V",
"Si",
"H",
"O"
],
"chemical_system": "Ca-H-O-Si-V",
"density": 2.2261522369631566,
"density_atomic": 0.08612451585914101,
"volume": 1346.887106915308,
"volume_molar": 6.992365297994098,
"formula_full": "Ca4 V4 Si16 H32 O60",
"formula_reduced": "CaVSi4H8O15",
"formula_anonymous": "ABC4D8E15",
"energy": -811.3887367899999,
"energy_per_atom": -6.994730489568965,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -763.36873679,
"band_gap": 3.1779,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.1007144,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:30.995000Z",
"spacegroup": 62
},
{
"id": "mp-1093996",
"created_at": "2022-09-04T14:47:56.197865Z",
"structure_string": "Zn6 H6 C24 O18\n1.0\n7.895147 -13.099486 0.000000\n7.895147 13.099486 0.000000\n-13.839285 0.000000 6.511842\nZn H C O\n6 6 24 18\ndirect\n0.476902 0.885221 0.211889 Zn\n0.523098 0.114779 0.788111 Zn\n0.114779 0.788111 0.523098 Zn\n0.885221 0.211889 0.476902 Zn\n0.788111 0.523098 0.114779 Zn\n0.211889 0.476902 0.885221 Zn\n0.374307 0.818622 0.349997 H\n0.625693 0.181378 0.650003 H\n0.181378 0.650003 0.625693 H\n0.818622 0.349997 0.374307 H\n0.650003 0.625693 0.181378 H\n0.349997 0.374307 0.818622 H\n0.437501 0.969843 0.869079 C\n0.562499 0.030157 0.130921 C\n0.828642 0.913969 0.378709 C\n0.171358 0.086031 0.621291 C\n0.969843 0.869079 0.437501 C\n0.030157 0.130921 0.562499 C\n0.378709 0.828642 0.913969 C\n0.621291 0.171358 0.086031 C\n0.639512 0.809684 0.243415 C\n0.360488 0.190316 0.756585 C\n0.322151 0.804604 0.790648 C\n0.677849 0.195396 0.209352 C\n0.804604 0.790648 0.322151 C\n0.195396 0.209352 0.677849 C\n0.190316 0.756585 0.360488 C\n0.809684 0.243415 0.639512 C\n0.209352 0.677849 0.195396 C\n0.790648 0.322151 0.804604 C\n0.243415 0.639512 0.809684 C\n0.756585 0.360488 0.190316 C\n0.086031 0.621291 0.171358 C\n0.913969 0.378709 0.828642 C\n0.130921 0.562499 0.030157 C\n0.869079 0.437501 0.969843 C\n0.654644 0.915923 0.282467 O\n0.345356 0.084077 0.717533 O\n0.367354 0.927353 0.734724 O\n0.632646 0.072647 0.265276 O\n0.380911 0.908081 0.533293 O\n0.619089 0.091919 0.466707 O\n0.927353 0.734724 0.367354 O\n0.072647 0.265276 0.632646 O\n0.084077 0.717533 0.345356 O\n0.915923 0.282467 0.654644 O\n0.282467 0.654644 0.915923 O\n0.717533 0.345356 0.084077 O\n0.265276 0.632646 0.072647 O\n0.734724 0.367354 0.927353 O\n0.466707 0.619089 0.091919 O\n0.533293 0.380911 0.908081 O\n0.908081 0.533293 0.380911 O\n0.091919 0.466707 0.619089 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Zn",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Zn",
"density": 1.2016914302062423,
"density_atomic": 0.04009086567735451,
"volume": 1346.9402340818529,
"volume_molar": 15.021229046200496,
"formula_full": "Zn6 H6 C24 O18",
"formula_reduced": "ZnHC4O3",
"formula_anonymous": "ABC3D4",
"energy": -387.1504203,
"energy_per_atom": -7.169452227777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -373.7104203,
"band_gap": 2.0594,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001724,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:19.382000Z",
"spacegroup": 148
},
{
"id": "mp-1097214",
"created_at": "2022-09-04T14:44:00.143942Z",
"structure_string": "Tl2 In1 Bi1\n1.0\n-5.657776 6.542284 9.099822\n5.657776 -6.542284 9.099822\n5.657776 6.542284 -9.099822\nTl In Bi\n2 1 1\ndirect\n0.000000 0.253913 0.253913 Tl\n0.000000 0.746087 0.746087 Tl\n0.000000 0.000000 0.000000 In\n0.000000 0.500000 0.500000 Bi\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tl",
"In",
"Bi"
],
"chemical_system": "Bi-In-Tl",
"density": 0.9028741776741619,
"density_atomic": 0.002968875328961686,
"volume": 1347.3115428524686,
"volume_molar": 202.84249396575845,
"formula_full": "Tl2 In1 Bi1",
"formula_reduced": "Tl2InBi",
"formula_anonymous": "ABC2",
"energy": -7.30792057,
"energy_per_atom": -1.8269801425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.30792057,
"band_gap": 0.2710000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.34e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.282000Z",
"spacegroup": 71
}
]
}