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=12",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=10",
"results": [
{
"id": "mp-1093647",
"created_at": "2022-09-04T14:42:55.929119Z",
"structure_string": "Mg1 Zn1 Ni2\n1.0\n-4.742909 4.773068 6.887944\n4.742909 -4.773068 6.887944\n4.742909 4.773068 -6.887944\nMg Zn Ni\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Zn\n0.743787 0.000000 0.743787 Ni\n0.256213 0.000000 0.256213 Ni\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mg",
"Zn",
"Ni"
],
"chemical_system": "Mg-Ni-Zn",
"density": 0.551364577449523,
"density_atomic": 0.006413099508309784,
"volume": 623.7233641575331,
"volume_molar": 93.90374735643508,
"formula_full": "Mg1 Zn1 Ni2",
"formula_reduced": "MgZnNi2",
"formula_anonymous": "ABC2",
"energy": -6.94591565,
"energy_per_atom": -1.7364789125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.94591565,
"band_gap": 0.0007000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.896000Z",
"spacegroup": 71
},
{
"id": "mp-740736",
"created_at": "2022-09-04T14:42:55.938359Z",
"structure_string": "Na4 P12 H40 N8 O40\n1.0\n11.790016 0.000000 0.000000\n0.000000 6.895120 0.000000\n0.000000 4.117171 13.189613\nNa P H N O\n4 12 40 8 40\ndirect\n0.298434 0.139817 0.282378 Na\n0.201566 0.139817 0.782378 Na\n0.701566 0.860183 0.717622 Na\n0.798434 0.860183 0.217622 Na\n0.039495 0.168900 0.151230 P\n0.460505 0.168900 0.651230 P\n0.960505 0.831100 0.848770 P\n0.539495 0.831100 0.348770 P\n0.168280 0.593075 0.856960 P\n0.331720 0.593075 0.356960 P\n0.831720 0.406925 0.143040 P\n0.668280 0.406925 0.643040 P\n0.244934 0.227297 0.019437 P\n0.255066 0.227297 0.519437 P\n0.755066 0.772703 0.980563 P\n0.744934 0.772703 0.480563 P\n0.132662 0.526900 0.161871 H\n0.367338 0.526900 0.661871 H\n0.867338 0.473100 0.838129 H\n0.632662 0.473100 0.338129 H\n0.159035 0.744545 0.065685 H\n0.340965 0.744545 0.565685 H\n0.840965 0.255455 0.934315 H\n0.659035 0.255455 0.434315 H\n0.198512 0.727473 0.186947 H\n0.301488 0.727473 0.686947 H\n0.801488 0.272527 0.813053 H\n0.698512 0.272527 0.313053 H\n0.562249 0.250455 0.345638 H\n0.937751 0.250455 0.845638 H\n0.437751 0.749545 0.654362 H\n0.062249 0.749545 0.154362 H\n0.106876 0.952349 0.434049 H\n0.393124 0.952349 0.934049 H\n0.893124 0.047651 0.565951 H\n0.606876 0.047651 0.065951 H\n0.542309 0.274603 0.009319 H\n0.957691 0.274603 0.509319 H\n0.457691 0.725397 0.990681 H\n0.042309 0.725397 0.490681 H\n0.985574 0.877661 0.383806 H\n0.514426 0.877661 0.883806 H\n0.014426 0.122339 0.616194 H\n0.485574 0.122339 0.116194 H\n0.612497 0.228020 0.123170 H\n0.887503 0.228020 0.623170 H\n0.387503 0.771980 0.876830 H\n0.112497 0.771980 0.376830 H\n0.943667 0.466086 0.322308 H\n0.556333 0.466086 0.822308 H\n0.056333 0.533914 0.677692 H\n0.443667 0.533914 0.177692 H\n0.053009 0.338945 0.343714 H\n0.446991 0.338945 0.843714 H\n0.946991 0.661055 0.656286 H\n0.553009 0.661055 0.156286 H\n0.138712 0.686264 0.140804 N\n0.361288 0.686264 0.640804 N\n0.861288 0.313736 0.859196 N\n0.638712 0.313736 0.359196 N\n0.561209 0.167340 0.078588 N\n0.938791 0.167340 0.578588 N\n0.438791 0.832660 0.921412 N\n0.061209 0.832660 0.421412 N\n0.490171 0.038189 0.303919 O\n0.009829 0.038189 0.803919 O\n0.509829 0.961811 0.696081 O\n0.990171 0.961811 0.196081 O\n0.606302 0.733952 0.282147 O\n0.893698 0.733952 0.782147 O\n0.393698 0.266048 0.717853 O\n0.106302 0.266048 0.217853 O\n0.940441 0.326131 0.092384 O\n0.559559 0.326131 0.592384 O\n0.059559 0.673869 0.907616 O\n0.440441 0.673869 0.407616 O\n0.613538 0.836001 0.446886 O\n0.886462 0.836001 0.946886 O\n0.386462 0.163999 0.553114 O\n0.113538 0.163999 0.053114 O\n0.756670 0.229282 0.195057 O\n0.743330 0.229282 0.695057 O\n0.243330 0.770718 0.804943 O\n0.256670 0.770718 0.304943 O\n0.869957 0.547270 0.201102 O\n0.630043 0.547270 0.701102 O\n0.130043 0.452730 0.798898 O\n0.369957 0.452730 0.298898 O\n0.268435 0.470792 0.461648 O\n0.231565 0.470792 0.961648 O\n0.731565 0.529208 0.538352 O\n0.768435 0.529208 0.038352 O\n0.725428 0.887014 0.054188 O\n0.774572 0.887014 0.554188 O\n0.274572 0.112986 0.945812 O\n0.225428 0.112986 0.445812 O\n0.319040 0.209240 0.109007 O\n0.180960 0.209240 0.609007 O\n0.680960 0.790760 0.890993 O\n0.819040 0.790760 0.390993 O\n0.500951 0.587859 0.124018 O\n0.999049 0.587859 0.624018 O\n0.499049 0.412141 0.875982 O\n0.000951 0.412141 0.375982 O\n",
"nsites": 104,
"nelements": 5,
"elements": [
"Na",
"P",
"H",
"N",
"O"
],
"chemical_system": "H-N-Na-O-P",
"density": 1.945124903457494,
"density_atomic": 0.0969940431306861,
"volume": 1072.2307952445526,
"volume_molar": 6.208773823239841,
"formula_full": "Na4 P12 H40 N8 O40",
"formula_reduced": "NaP3H10(NO5)2",
"formula_anonymous": "AB2C3D10E10",
"energy": -646.73084797,
"energy_per_atom": -6.218565845865385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -616.36284797,
"band_gap": 4.8011,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.77e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:57.002000Z",
"spacegroup": 14
},
{
"id": "mp-7437",
"created_at": "2022-09-04T14:42:56.055880Z",
"structure_string": "K2 Zn2 P2\n1.0\n2.053075 -3.556029 0.000000\n2.053075 3.556029 0.000000\n0.000000 0.000000 10.292632\nK Zn P\n2 2 2\ndirect\n0.000000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.333333 0.666667 0.750000 Zn\n0.666667 0.333333 0.250000 Zn\n0.666667 0.333333 0.750000 P\n0.333333 0.666667 0.250000 P\n",
"nsites": 6,
"nelements": 3,
"elements": [
"K",
"Zn",
"P"
],
"chemical_system": "K-P-Zn",
"density": 2.993857571949882,
"density_atomic": 0.039923140814849684,
"volume": 150.28877682309653,
"volume_molar": 15.084336144615214,
"formula_full": "K2 Zn2 P2",
"formula_reduced": "KZnP",
"formula_anonymous": "ABC",
"energy": -18.31501537,
"energy_per_atom": -3.052502561666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.31501537,
"band_gap": 0.8395999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0020625,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:57.816000Z",
"spacegroup": 194
},
{
"id": "mp-3795",
"created_at": "2022-09-04T14:42:55.981749Z",
"structure_string": "Na4 Zn4 F12\n1.0\n5.490131 0.000000 0.000000\n0.000000 5.683950 0.000000\n0.000000 0.000000 7.891401\nNa Zn F\n4 4 12\ndirect\n0.016022 0.943084 0.750000 Na\n0.516022 0.556916 0.250000 Na\n0.483978 0.443084 0.750000 Na\n0.983978 0.056916 0.250000 Na\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.000000 0.000000 Zn\n0.697100 0.299259 0.443386 F\n0.197100 0.200741 0.556614 F\n0.802900 0.799259 0.056614 F\n0.302900 0.700741 0.943386 F\n0.302900 0.700741 0.556614 F\n0.802900 0.799259 0.443386 F\n0.197100 0.200741 0.943386 F\n0.697100 0.299259 0.056614 F\n0.107902 0.460182 0.250000 F\n0.607902 0.039818 0.750000 F\n0.392098 0.960182 0.250000 F\n0.892098 0.539818 0.750000 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Na",
"Zn",
"F"
],
"chemical_system": "F-Na-Zn",
"density": 3.9216464845572925,
"density_atomic": 0.08121624888131201,
"volume": 246.25614055664704,
"volume_molar": 7.414945707232367,
"formula_full": "Na4 Zn4 F12",
"formula_reduced": "NaZnF3",
"formula_anonymous": "ABC3",
"energy": -88.651465,
"energy_per_atom": -4.43257325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.107465,
"band_gap": 3.7676,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0021759,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:59.060000Z",
"spacegroup": 62
},
{
"id": "mp-1100476",
"created_at": "2022-09-04T14:42:53.466086Z",
"structure_string": "Li9 Mn7 O16\n1.0\n5.753047 0.000000 0.000000\n0.000000 5.845489 0.000000\n0.000000 0.079641 8.825486\nLi Mn O\n9 7 16\ndirect\n0.745583 0.752048 0.240934 Li\n0.745583 0.247952 0.759066 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.254417 0.247952 0.759066 Li\n0.254417 0.752048 0.240934 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.251189 0.246360 0.240639 Mn\n0.000000 0.500000 0.500000 Mn\n0.748811 0.246360 0.240639 Mn\n0.748811 0.753640 0.759361 Mn\n0.500000 0.500000 0.500000 Mn\n0.251189 0.753640 0.759361 Mn\n0.761461 0.764255 0.987135 O\n0.749274 0.272302 0.494235 O\n0.500000 0.024171 0.255267 O\n0.500000 0.519152 0.755915 O\n0.250726 0.272302 0.494235 O\n0.238539 0.764255 0.987135 O\n0.000000 0.525815 0.749989 O\n0.000000 0.016474 0.257102 O\n0.749274 0.727698 0.505765 O\n0.761461 0.235745 0.012865 O\n0.500000 0.975829 0.744733 O\n0.500000 0.480848 0.244085 O\n0.238539 0.235745 0.012865 O\n0.250726 0.727698 0.505765 O\n0.000000 0.474185 0.250011 O\n0.000000 0.983526 0.742898 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.933352856705475,
"density_atomic": 0.10781832443219475,
"volume": 296.79556020298105,
"volume_molar": 5.585452001516893,
"formula_full": "Li9 Mn7 O16",
"formula_reduced": "Li9Mn7O16",
"formula_anonymous": "A7B9C16",
"energy": -228.21675249,
"energy_per_atom": -7.1317735153125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.54875249,
"band_gap": 0.0148999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 26.0041021,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.745000Z",
"spacegroup": 10
},
{
"id": "mp-559426",
"created_at": "2022-09-04T14:42:53.377218Z",
"structure_string": "Pr4 Zr4 O14\n1.0\n0.000000 5.420165 5.420165\n5.420165 0.000000 5.420165\n5.420165 5.420165 0.000000\nPr Zr O\n4 4 14\ndirect\n0.625000 0.125000 0.625000 Pr\n0.625000 0.625000 0.125000 Pr\n0.125000 0.625000 0.625000 Pr\n0.625000 0.625000 0.625000 Pr\n0.625000 0.125000 0.125000 Zr\n0.125000 0.625000 0.125000 Zr\n0.125000 0.125000 0.625000 Zr\n0.125000 0.125000 0.125000 Zr\n0.790672 0.790672 0.209328 O\n0.459328 0.040672 0.459328 O\n0.209328 0.790672 0.790672 O\n0.459328 0.459328 0.040672 O\n0.790672 0.209328 0.790672 O\n0.040672 0.040672 0.459328 O\n0.500000 0.500000 0.500000 O\n0.209328 0.790672 0.209328 O\n0.040672 0.459328 0.040672 O\n0.459328 0.040672 0.040672 O\n0.790672 0.209328 0.209328 O\n0.209328 0.209328 0.790672 O\n0.040672 0.459328 0.459328 O\n0.750000 0.750000 0.750000 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Pr",
"Zr",
"O"
],
"chemical_system": "O-Pr-Zr",
"density": 6.009375909448226,
"density_atomic": 0.06908045075705031,
"volume": 318.469259521366,
"volume_molar": 8.717575948048346,
"formula_full": "Pr4 Zr4 O14",
"formula_reduced": "Pr2Zr2O7",
"formula_anonymous": "A2B2C7",
"energy": -206.89117623,
"energy_per_atom": -9.40414437409091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.27317623,
"band_gap": 3.4620999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.53e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.400000Z",
"spacegroup": 227
},
{
"id": "mp-1198333",
"created_at": "2022-09-04T14:42:53.525295Z",
"structure_string": "Na20 Cu8 H56 S16 O76\n1.0\n9.632912 0.000000 0.000000\n0.000000 13.923531 0.000000\n0.000000 4.514563 14.865305\nNa Cu H S O\n20 8 56 16 76\ndirect\n0.277963 0.255430 0.480372 Na\n0.777963 0.244570 0.519628 Na\n0.722037 0.744570 0.519628 Na\n0.222037 0.755430 0.480372 Na\n0.041449 0.174683 0.342950 Na\n0.541449 0.325317 0.657050 Na\n0.958551 0.825317 0.657050 Na\n0.458551 0.674683 0.342950 Na\n0.754139 0.083377 0.245688 Na\n0.254139 0.416623 0.754312 Na\n0.245861 0.916623 0.754312 Na\n0.745861 0.583377 0.245688 Na\n0.038310 0.428661 0.347265 Na\n0.538310 0.071339 0.652735 Na\n0.961690 0.571339 0.652735 Na\n0.461690 0.928661 0.347265 Na\n0.542154 0.117116 0.006805 Na\n0.042154 0.382884 0.993195 Na\n0.457846 0.882884 0.993195 Na\n0.957846 0.617116 0.006805 Na\n0.559246 0.306684 0.330232 Cu\n0.059246 0.193316 0.669768 Cu\n0.440754 0.693316 0.669768 Cu\n0.940754 0.806684 0.330232 Cu\n0.250694 0.009227 0.468688 Cu\n0.750694 0.490773 0.531312 Cu\n0.749306 0.990773 0.531312 Cu\n0.249306 0.509227 0.468688 Cu\n0.221591 0.020082 0.255543 H\n0.721591 0.479918 0.744457 H\n0.778409 0.979918 0.744457 H\n0.278409 0.520082 0.255543 H\n0.299976 0.119523 0.261099 H\n0.799977 0.380477 0.738901 H\n0.700024 0.880477 0.738901 H\n0.200024 0.619523 0.261099 H\n0.526968 0.946802 0.159530 H\n0.026968 0.553198 0.840470 H\n0.473032 0.053198 0.840470 H\n0.973032 0.446802 0.159530 H\n0.364532 0.954868 0.140878 H\n0.864532 0.545132 0.859122 H\n0.635468 0.045132 0.859122 H\n0.135468 0.454868 0.140878 H\n0.703151 0.296813 0.966300 H\n0.203151 0.203187 0.033700 H\n0.296849 0.703187 0.033700 H\n0.796849 0.796813 0.966300 H\n0.710261 0.263411 0.877477 H\n0.210261 0.236589 0.122523 H\n0.289739 0.736589 0.122523 H\n0.789739 0.763411 0.877477 H\n0.499505 0.203057 0.161128 H\n0.999505 0.296943 0.838872 H\n0.500495 0.796943 0.838872 H\n0.000495 0.703057 0.161128 H\n0.638784 0.240550 0.110954 H\n0.138784 0.259450 0.889046 H\n0.361216 0.759450 0.889046 H\n0.861216 0.740550 0.110954 H\n0.846423 0.054921 0.053024 H\n0.346423 0.445079 0.946976 H\n0.153577 0.945079 0.946976 H\n0.653577 0.554921 0.053024 H\n0.818092 0.059677 0.949983 H\n0.318092 0.440323 0.050017 H\n0.181908 0.940323 0.050017 H\n0.681908 0.559677 0.949983 H\n0.265440 0.088713 0.959632 H\n0.765440 0.411287 0.040368 H\n0.734560 0.911287 0.040368 H\n0.234560 0.588713 0.959632 H\n0.318521 0.187353 0.884741 H\n0.818521 0.312647 0.115259 H\n0.681479 0.812647 0.115259 H\n0.181479 0.687353 0.884741 H\n0.008926 0.017185 0.159400 H\n0.508926 0.482815 0.840600 H\n0.991074 0.982815 0.840600 H\n0.491074 0.517185 0.159400 H\n0.011581 0.133204 0.116899 H\n0.511581 0.366796 0.883101 H\n0.988419 0.866796 0.883101 H\n0.488419 0.633204 0.116899 H\n0.538971 0.417948 0.414177 S\n0.038971 0.082052 0.585823 S\n0.461029 0.582052 0.585823 S\n0.961029 0.917948 0.414177 S\n0.540790 0.139606 0.413564 S\n0.040790 0.360394 0.586436 S\n0.459210 0.860394 0.586436 S\n0.959210 0.639606 0.413564 S\n0.348283 0.324272 0.252944 S\n0.848283 0.175728 0.747056 S\n0.651717 0.675728 0.747056 S\n0.151717 0.824272 0.252944 S\n0.789736 0.321101 0.287421 S\n0.289736 0.178899 0.712579 S\n0.210264 0.678899 0.712579 S\n0.710264 0.821101 0.287421 S\n0.575806 0.523118 0.362591 O\n0.075806 0.976882 0.637409 O\n0.424194 0.476882 0.637409 O\n0.924194 0.023118 0.362591 O\n0.389120 0.413104 0.446485 O\n0.889120 0.086896 0.553515 O\n0.610880 0.586896 0.553515 O\n0.110880 0.913104 0.446485 O\n0.629548 0.387636 0.500593 O\n0.129548 0.112364 0.499407 O\n0.370452 0.612364 0.499407 O\n0.870452 0.887636 0.500593 O\n0.627655 0.114531 0.501434 O\n0.127655 0.385469 0.498566 O\n0.372345 0.885469 0.498566 O\n0.872345 0.614531 0.501434 O\n0.389750 0.120903 0.443381 O\n0.889750 0.379097 0.556619 O\n0.610250 0.879097 0.556619 O\n0.110250 0.620903 0.443381 O\n0.584121 0.068776 0.362623 O\n0.084121 0.431224 0.637377 O\n0.415879 0.931224 0.637377 O\n0.915879 0.568776 0.362623 O\n0.341191 0.247221 0.199341 O\n0.841191 0.252779 0.800659 O\n0.658809 0.752779 0.800659 O\n0.158809 0.747221 0.199341 O\n0.332457 0.428836 0.184738 O\n0.832457 0.071164 0.815262 O\n0.667543 0.571164 0.815262 O\n0.167543 0.928836 0.184738 O\n0.221573 0.307217 0.313626 O\n0.721573 0.192783 0.686374 O\n0.778427 0.692783 0.686374 O\n0.278427 0.807217 0.313626 O\n0.834713 0.253172 0.231038 O\n0.334713 0.246828 0.768962 O\n0.165287 0.746828 0.768962 O\n0.665287 0.753172 0.231038 O\n0.836403 0.427266 0.237554 O\n0.336403 0.072734 0.762446 O\n0.163597 0.572734 0.762446 O\n0.663597 0.927266 0.237554 O\n0.875634 0.288788 0.373391 O\n0.375634 0.211212 0.626609 O\n0.124366 0.711212 0.626609 O\n0.624366 0.788788 0.373391 O\n0.269442 0.051440 0.296489 O\n0.769442 0.448560 0.703511 O\n0.730558 0.948560 0.703511 O\n0.230558 0.551440 0.296489 O\n0.455736 0.965932 0.111143 O\n0.955736 0.534068 0.888857 O\n0.544264 0.034068 0.888857 O\n0.044264 0.465932 0.111143 O\n0.644367 0.276175 0.922233 O\n0.144367 0.223825 0.077767 O\n0.355633 0.723825 0.077767 O\n0.855633 0.776175 0.922233 O\n0.582196 0.180098 0.134266 O\n0.082196 0.319902 0.865734 O\n0.417804 0.819902 0.865734 O\n0.917804 0.680098 0.134266 O\n0.777904 0.038709 0.010773 O\n0.277904 0.461291 0.989227 O\n0.222096 0.961291 0.989227 O\n0.722096 0.538709 0.010773 O\n0.295522 0.159964 0.950052 O\n0.795522 0.340036 0.049948 O\n0.704478 0.840036 0.049948 O\n0.204478 0.659963 0.950052 O\n0.946215 0.075399 0.137703 O\n0.446215 0.424601 0.862297 O\n0.053785 0.924601 0.862297 O\n0.553785 0.575399 0.137703 O\n",
"nsites": 176,
"nelements": 5,
"elements": [
"Na",
"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-Na-O-S",
"density": 2.2933457228575347,
"density_atomic": 0.0882738085576517,
"volume": 1993.796380554423,
"volume_molar": 6.822115028680262,
"formula_full": "Na20 Cu8 H56 S16 O76",
"formula_reduced": "Na5Cu2H14S4O19",
"formula_anonymous": "A2B4C5D14E19",
"energy": -962.78766119,
"energy_per_atom": -5.470384438579545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -910.57566119,
"band_gap": 0.0929999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0163629,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.538000Z",
"spacegroup": 14
},
{
"id": "mp-27790",
"created_at": "2022-09-04T14:42:53.530262Z",
"structure_string": "Ba4 Ti20 O44\n1.0\n14.244505 0.000000 0.000000\n0.000000 7.624841 0.000000\n0.000000 6.501776 7.653885\nBa Ti O\n4 20 44\ndirect\n0.582192 0.035207 0.263932 Ba\n0.082192 0.964793 0.236068 Ba\n0.417808 0.964793 0.736068 Ba\n0.917808 0.035207 0.763932 Ba\n0.490102 0.477969 0.269535 Ti\n0.990102 0.522031 0.230465 Ti\n0.509898 0.522031 0.730465 Ti\n0.009898 0.477969 0.769535 Ti\n0.839539 0.704130 0.550975 Ti\n0.339539 0.295870 0.949025 Ti\n0.160461 0.295870 0.449025 Ti\n0.660461 0.704130 0.050975 Ti\n0.824901 0.490381 0.929767 Ti\n0.324901 0.509619 0.570233 Ti\n0.175099 0.509619 0.070233 Ti\n0.675099 0.490381 0.429767 Ti\n0.839671 0.976200 0.154653 Ti\n0.339671 0.023800 0.345347 Ti\n0.160329 0.023800 0.845347 Ti\n0.660329 0.976200 0.654653 Ti\n0.823580 0.238950 0.309723 Ti\n0.323580 0.761050 0.190277 Ti\n0.176420 0.761050 0.690277 Ti\n0.676420 0.238950 0.809723 Ti\n0.928157 0.787267 0.171207 O\n0.428157 0.212733 0.328793 O\n0.071843 0.212733 0.828793 O\n0.571843 0.787267 0.671207 O\n0.896016 0.980142 0.339653 O\n0.396016 0.019858 0.160347 O\n0.103984 0.019858 0.660347 O\n0.603984 0.980142 0.839653 O\n0.902075 0.498904 0.087166 O\n0.402075 0.501096 0.412834 O\n0.097925 0.501096 0.912834 O\n0.597925 0.498904 0.587166 O\n0.912852 0.246401 0.975095 O\n0.412852 0.753599 0.524905 O\n0.087148 0.753599 0.024905 O\n0.587148 0.246401 0.475095 O\n0.908788 0.700670 0.728073 O\n0.926190 0.493883 0.607021 O\n0.073810 0.506117 0.392979 O\n0.573810 0.493883 0.107021 O\n0.916589 0.280516 0.415334 O\n0.416589 0.719484 0.084666 O\n0.083411 0.719484 0.584666 O\n0.583411 0.280516 0.915334 O\n0.748158 0.989216 0.005147 O\n0.248158 0.010784 0.494853 O\n0.251842 0.010784 0.994853 O\n0.751842 0.989216 0.505147 O\n0.740776 0.731469 0.875435 O\n0.240776 0.268531 0.624565 O\n0.259224 0.268531 0.124565 O\n0.759224 0.731469 0.375435 O\n0.759136 0.478832 0.756737 O\n0.259136 0.521168 0.743263 O\n0.240864 0.521168 0.243263 O\n0.740864 0.478832 0.256737 O\n0.739627 0.234265 0.628753 O\n0.239627 0.765735 0.871247 O\n0.260373 0.765735 0.371247 O\n0.760373 0.234265 0.128753 O\n0.591212 0.700670 0.228073 O\n0.091212 0.299330 0.271927 O\n0.408788 0.299330 0.771927 O\n0.426190 0.506117 0.892979 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Ba",
"Ti",
"O"
],
"chemical_system": "Ba-O-Ti",
"density": 4.4157392487701745,
"density_atomic": 0.08179915667531447,
"volume": 831.3044139307269,
"volume_molar": 7.362106169264916,
"formula_full": "Ba4 Ti20 O44",
"formula_reduced": "BaTi5O11",
"formula_anonymous": "AB5C11",
"energy": -622.1921505199999,
"energy_per_atom": -9.149884566470588,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -591.96415052,
"band_gap": 2.6235000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003777,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.334000Z",
"spacegroup": 14
},
{
"id": "mp-1200647",
"created_at": "2022-09-04T14:42:53.551998Z",
"structure_string": "Cs12 Zn4 I20\n1.0\n10.262113 0.000000 0.000000\n0.000000 11.765534 0.000000\n0.000000 0.000000 15.334084\nCs Zn I\n12 4 20\ndirect\n0.081473 0.982752 0.172366 Cs\n0.581473 0.517248 0.327634 Cs\n0.918527 0.482752 0.827634 Cs\n0.418527 0.017248 0.672366 Cs\n0.918527 0.017248 0.827634 Cs\n0.418527 0.482752 0.672366 Cs\n0.081473 0.517248 0.172366 Cs\n0.581473 0.982752 0.327634 Cs\n0.085493 0.750000 0.451974 Cs\n0.585493 0.750000 0.048026 Cs\n0.914507 0.250000 0.548026 Cs\n0.414507 0.250000 0.951974 Cs\n0.186752 0.750000 0.892976 Zn\n0.686752 0.750000 0.607024 Zn\n0.813248 0.250000 0.107024 Zn\n0.313248 0.250000 0.392976 Zn\n0.137441 0.750000 0.724785 I\n0.637441 0.750000 0.775215 I\n0.862559 0.250000 0.275215 I\n0.362559 0.250000 0.224785 I\n0.468123 0.750000 0.513941 I\n0.968123 0.750000 0.986059 I\n0.531877 0.250000 0.486059 I\n0.031877 0.250000 0.013941 I\n0.332511 0.750000 0.236540 I\n0.832511 0.750000 0.263460 I\n0.667489 0.250000 0.763460 I\n0.167489 0.250000 0.736540 I\n0.311719 0.938002 0.936109 I\n0.811719 0.561998 0.563891 I\n0.688281 0.438002 0.063891 I\n0.188281 0.061998 0.436109 I\n0.688281 0.061998 0.063891 I\n0.188281 0.438002 0.436109 I\n0.311719 0.561998 0.936109 I\n0.811719 0.938002 0.563891 I\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Cs",
"Zn",
"I"
],
"chemical_system": "Cs-I-Zn",
"density": 3.9414976158031245,
"density_atomic": 0.019444475239298906,
"volume": 1851.4256392602972,
"volume_molar": 30.970960573051364,
"formula_full": "Cs12 Zn4 I20",
"formula_reduced": "Cs3ZnI5",
"formula_anonymous": "AB3C5",
"energy": -99.42400043,
"energy_per_atom": -2.761777789722222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.84400043,
"band_gap": 3.1447,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0033623,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.929000Z",
"spacegroup": 62
},
{
"id": "mp-1201695",
"created_at": "2022-09-04T14:42:53.569558Z",
"structure_string": "B80 H120 C12 N8\n1.0\n10.466576 0.000000 0.000000\n0.000000 11.638182 0.000000\n0.000000 0.000000 18.234592\nB H C N\n80 120 12 8\ndirect\n0.710113 0.311779 0.361957 B\n0.789887 0.688221 0.861957 B\n0.210113 0.188221 0.638043 B\n0.289887 0.811779 0.138043 B\n0.798907 0.390073 0.302516 B\n0.701093 0.609927 0.802516 B\n0.298907 0.109927 0.697484 B\n0.201093 0.890073 0.197484 B\n0.720300 0.250181 0.272563 B\n0.779700 0.749819 0.772563 B\n0.220300 0.249819 0.727437 B\n0.279700 0.750181 0.227437 B\n0.576302 0.310593 0.307677 B\n0.923698 0.689407 0.807677 B\n0.076302 0.189407 0.692323 B\n0.423698 0.810593 0.192323 B\n0.642365 0.445915 0.335768 B\n0.857635 0.554085 0.835768 B\n0.142365 0.054085 0.664232 B\n0.357635 0.945915 0.164232 B\n0.766252 0.356168 0.207571 B\n0.733748 0.643832 0.707571 B\n0.266252 0.143832 0.792429 B\n0.233748 0.856168 0.292429 B\n0.604209 0.303488 0.210561 B\n0.895791 0.696512 0.710561 B\n0.104209 0.196512 0.789439 B\n0.395791 0.803488 0.289439 B\n0.549178 0.438904 0.254616 B\n0.950822 0.561096 0.754616 B\n0.049178 0.061096 0.745384 B\n0.450822 0.938904 0.245384 B\n0.708039 0.496805 0.252290 B\n0.791961 0.503195 0.752290 B\n0.208039 0.003195 0.747710 B\n0.291961 0.996805 0.247710 B\n0.640507 0.436119 0.176632 B\n0.859493 0.563881 0.676632 B\n0.140507 0.063881 0.823368 B\n0.359493 0.936119 0.323368 B\n0.877542 0.344250 0.378151 B\n0.622458 0.655750 0.878151 B\n0.377542 0.155750 0.621849 B\n0.122458 0.844250 0.121849 B\n0.971457 0.430731 0.327867 B\n0.528543 0.569269 0.827867 B\n0.471457 0.069269 0.672133 B\n0.028543 0.930731 0.172133 B\n0.939882 0.456905 0.428844 B\n0.560118 0.543095 0.928844 B\n0.439882 0.043095 0.571156 B\n0.060118 0.956905 0.071156 B\n0.979010 0.305472 0.445728 B\n0.520990 0.694528 0.945728 B\n0.479010 0.194528 0.554272 B\n0.020990 0.805472 0.054272 B\n0.018897 0.276946 0.350459 B\n0.481103 0.723054 0.850459 B\n0.518897 0.223054 0.649541 B\n0.981103 0.776946 0.149541 B\n0.081763 0.510207 0.389337 B\n0.418237 0.489793 0.889337 B\n0.581763 0.989793 0.610663 B\n0.918237 0.010207 0.110663 B\n0.087462 0.419545 0.470145 B\n0.412538 0.580455 0.970145 B\n0.587462 0.080455 0.529855 B\n0.912538 0.919545 0.029855 B\n0.142607 0.295072 0.415564 B\n0.357393 0.704928 0.915564 B\n0.642607 0.204928 0.584436 B\n0.857393 0.795072 0.084436 B\n0.138338 0.379895 0.332028 B\n0.361662 0.620105 0.832028 B\n0.638338 0.120105 0.667972 B\n0.861662 0.879895 0.167972 B\n0.211409 0.428297 0.409330 B\n0.288591 0.571703 0.909330 B\n0.711409 0.071703 0.590670 B\n0.788591 0.928297 0.090670 B\n0.758776 0.938708 0.487008 H\n0.741224 0.061292 0.987008 H\n0.258776 0.561292 0.512992 H\n0.241224 0.438708 0.012992 H\n0.842328 0.762621 0.537472 H\n0.657672 0.237379 0.037472 H\n0.342328 0.737379 0.462528 H\n0.157672 0.262621 0.962528 H\n0.958819 0.874886 0.532177 H\n0.541181 0.125114 0.032177 H\n0.458819 0.625114 0.467823 H\n0.041181 0.374886 0.967823 H\n0.958040 0.761201 0.464734 H\n0.541960 0.238799 0.964734 H\n0.458040 0.738799 0.535266 H\n0.041960 0.261201 0.035266 H\n0.953344 0.011713 0.432940 H\n0.546656 0.988287 0.932940 H\n0.453344 0.488287 0.567060 H\n0.046656 0.511713 0.067060 H\n0.818702 0.016329 0.372089 H\n0.681298 0.983671 0.872089 H\n0.318702 0.483671 0.627911 H\n0.181298 0.516329 0.127911 H\n0.936294 0.904779 0.362549 H\n0.563706 0.095221 0.862549 H\n0.436294 0.595221 0.637451 H\n0.063706 0.404780 0.137451 H\n0.679479 0.747435 0.449877 H\n0.820521 0.252565 0.949877 H\n0.179479 0.752565 0.550123 H\n0.320521 0.247435 0.050123 H\n0.773660 0.764342 0.368703 H\n0.726340 0.235658 0.868703 H\n0.273660 0.735658 0.631297 H\n0.226340 0.264342 0.131297 H\n0.645270 0.862650 0.387124 H\n0.854730 0.137350 0.887124 H\n0.145270 0.637350 0.612876 H\n0.354730 0.362650 0.112876 H\n0.440598 0.169851 0.316193 H\n0.059402 0.830149 0.816193 H\n0.940598 0.330149 0.683807 H\n0.559402 0.669851 0.183807 H\n0.375210 0.296387 0.335179 H\n0.124790 0.703613 0.835179 H\n0.875210 0.203613 0.664821 H\n0.624790 0.796387 0.164821 H\n0.466586 0.232313 0.396376 H\n0.033414 0.767687 0.896376 H\n0.966586 0.267687 0.603624 H\n0.533414 0.732313 0.103624 H\n0.698639 0.266325 0.420384 H\n0.801361 0.733675 0.920384 H\n0.198639 0.233675 0.579616 H\n0.301361 0.766325 0.079616 H\n0.762636 0.155285 0.268079 H\n0.737364 0.844715 0.768079 H\n0.262636 0.344715 0.731921 H\n0.237364 0.655285 0.231921 H\n0.617215 0.510461 0.384640 H\n0.882785 0.489539 0.884640 H\n0.117215 0.989539 0.615360 H\n0.382785 0.010461 0.115360 H\n0.855490 0.337205 0.168265 H\n0.644510 0.662795 0.668265 H\n0.355490 0.162795 0.831735 H\n0.144510 0.837205 0.331735 H\n0.547689 0.233978 0.174482 H\n0.952311 0.766022 0.674482 H\n0.047689 0.266022 0.825518 H\n0.452311 0.733978 0.325518 H\n0.445634 0.482854 0.255886 H\n0.054366 0.517146 0.755886 H\n0.945634 0.017146 0.744114 H\n0.554366 0.982854 0.244114 H\n0.751028 0.592164 0.249715 H\n0.748972 0.407836 0.749715 H\n0.251028 0.907836 0.750285 H\n0.248972 0.092164 0.250285 H\n0.622970 0.476162 0.117272 H\n0.877030 0.523838 0.617272 H\n0.122970 0.023838 0.882728 H\n0.377030 0.976162 0.382728 H\n0.963119 0.488214 0.273209 H\n0.536881 0.511786 0.773209 H\n0.463119 0.011786 0.726791 H\n0.036881 0.988214 0.226791 H\n0.864000 0.520747 0.456305 H\n0.636000 0.479253 0.956305 H\n0.364000 0.979253 0.543695 H\n0.136000 0.020747 0.043695 H\n0.933775 0.241101 0.490166 H\n0.566225 0.758899 0.990166 H\n0.433775 0.258899 0.509834 H\n0.066225 0.741101 0.009834 H\n0.009046 0.194144 0.312095 H\n0.490954 0.805856 0.812095 H\n0.509046 0.305856 0.687905 H\n0.990954 0.694144 0.187905 H\n0.093649 0.611371 0.379148 H\n0.406351 0.388629 0.879148 H\n0.593649 0.888629 0.620852 H\n0.906351 0.111371 0.120852 H\n0.101284 0.442473 0.534108 H\n0.398716 0.557527 0.034108 H\n0.601284 0.057527 0.465892 H\n0.898716 0.942473 0.965892 H\n0.204920 0.212608 0.432083 H\n0.295080 0.787392 0.932083 H\n0.704920 0.287392 0.567917 H\n0.795080 0.712608 0.067917 H\n0.197562 0.375547 0.275600 H\n0.302438 0.624453 0.775600 H\n0.697562 0.124453 0.724400 H\n0.802438 0.875547 0.224400 H\n0.320706 0.457043 0.416765 H\n0.179294 0.542957 0.916765 H\n0.820706 0.042957 0.583235 H\n0.679294 0.957043 0.083235 H\n0.899212 0.815796 0.500292 C\n0.600788 0.184204 0.000292 C\n0.399212 0.684204 0.499708 C\n0.100788 0.315796 0.999708 C\n0.885392 0.960247 0.401379 C\n0.614608 0.039753 0.901379 C\n0.385392 0.539753 0.598621 C\n0.114608 0.460247 0.098621 C\n0.720536 0.809710 0.411618 C\n0.779464 0.190290 0.911618 C\n0.220536 0.690290 0.588382 C\n0.279464 0.309710 0.088382 C\n0.457518 0.247742 0.341031 N\n0.042482 0.752258 0.841031 N\n0.957518 0.252258 0.658969 N\n0.542482 0.747742 0.158969 N\n0.811622 0.885037 0.452834 N\n0.688378 0.114963 0.952834 N\n0.311622 0.614963 0.547166 N\n0.188378 0.385037 0.047166 N\n",
"nsites": 220,
"nelements": 4,
"elements": [
"B",
"H",
"C",
"N"
],
"chemical_system": "B-C-H-N",
"density": 0.9285173906536501,
"density_atomic": 0.09904598027676005,
"volume": 2221.1905963802183,
"volume_molar": 6.080146557359101,
"formula_full": "B80 H120 C12 N8",
"formula_reduced": "B20H30C3N2",
"formula_anonymous": "A2B3C20D30",
"energy": -1152.1086043399998,
"energy_per_atom": -5.236857292454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1149.22060434,
"band_gap": 3.0457,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.2331416,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:03.002000Z",
"spacegroup": 19
},
{
"id": "mp-510134",
"created_at": "2022-09-04T14:42:53.483082Z",
"structure_string": "Ba4 Tm8 Ni4 O20\n1.0\n5.675707 0.000000 0.000000\n0.000000 7.010122 0.000000\n0.000000 0.000000 12.244736\nBa Tm Ni O\n4 8 4 20\ndirect\n0.250000 0.924647 0.902053 Ba\n0.750000 0.075353 0.097947 Ba\n0.750000 0.424647 0.597947 Ba\n0.250000 0.575353 0.402053 Ba\n0.250000 0.119432 0.291505 Tm\n0.750000 0.880568 0.708495 Tm\n0.750000 0.619432 0.208495 Tm\n0.250000 0.380568 0.791505 Tm\n0.250000 0.398388 0.073770 Tm\n0.750000 0.601612 0.926230 Tm\n0.750000 0.898388 0.426230 Tm\n0.250000 0.101612 0.573770 Tm\n0.250000 0.697387 0.655750 Ni\n0.750000 0.302613 0.344250 Ni\n0.750000 0.197387 0.844250 Ni\n0.250000 0.802613 0.155750 Ni\n0.997825 0.164879 0.434210 O\n0.497825 0.835121 0.565790 O\n0.002175 0.664879 0.065790 O\n0.502175 0.335121 0.934210 O\n0.002175 0.835121 0.565790 O\n0.502175 0.164879 0.434210 O\n0.997825 0.335121 0.934210 O\n0.497825 0.664879 0.065790 O\n0.499594 0.361498 0.225278 O\n0.999594 0.638502 0.774722 O\n0.500406 0.861498 0.274722 O\n0.000406 0.138502 0.725278 O\n0.500406 0.638502 0.774722 O\n0.000406 0.361498 0.225278 O\n0.499594 0.138502 0.725278 O\n0.999594 0.861498 0.274722 O\n0.250000 0.075497 0.103582 O\n0.750000 0.924503 0.896418 O\n0.750000 0.575497 0.396418 O\n0.250000 0.424503 0.603582 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ba",
"Tm",
"Ni",
"O"
],
"chemical_system": "Ba-Ni-O-Tm",
"density": 8.369542533977027,
"density_atomic": 0.07389372005440902,
"volume": 487.1861908358746,
"volume_molar": 8.149732826505165,
"formula_full": "Ba4 Tm8 Ni4 O20",
"formula_reduced": "BaTm2NiO5",
"formula_anonymous": "ABC2D5",
"energy": -279.98551419,
"energy_per_atom": -7.777375394166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.08151419,
"band_gap": 1.5393,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9994056,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.251000Z",
"spacegroup": 62
},
{
"id": "mp-1032930",
"created_at": "2022-09-04T14:42:56.489284Z",
"structure_string": "Ca1 Mg6 Fe1 O8\n1.0\n8.717525 0.000000 0.000000\n0.000000 4.364139 0.000000\n0.000000 0.000000 4.364139\nCa Mg Fe O\n1 6 1 8\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.257112 0.000000 0.500000 Mg\n0.742888 0.000000 0.500000 Mg\n0.257112 0.500000 0.000000 Mg\n0.742888 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Fe\n0.264399 0.000000 0.000000 O\n0.735601 0.000000 0.000000 O\n0.255274 0.500000 0.500000 O\n0.744726 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mg-O",
"density": 3.6979821894309124,
"density_atomic": 0.09636728684189683,
"volume": 166.03144619242107,
"volume_molar": 6.249154622232036,
"formula_full": "Ca1 Mg6 Fe1 O8",
"formula_reduced": "CaMg6FeO8",
"formula_anonymous": "ABC6D8",
"energy": -103.61227651,
"energy_per_atom": -6.475767281875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.86027651,
"band_gap": 4.4092,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9999995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.442000Z",
"spacegroup": 123
}
]
}