HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=128",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=126",
"results": [
{
"id": "mp-559861",
"created_at": "2022-09-04T14:47:29.150814Z",
"structure_string": "Nb8 Bi8 Te16 O64\n1.0\n5.689355 0.000000 0.000000\n0.000000 8.227991 0.000000\n0.000000 0.000000 31.935958\nNb Bi Te O\n8 8 16 64\ndirect\n0.734721 0.944207 0.209294 Nb\n0.765279 0.055793 0.709294 Nb\n0.234721 0.555793 0.790706 Nb\n0.765279 0.444207 0.209294 Nb\n0.265279 0.444207 0.290706 Nb\n0.265279 0.055793 0.790706 Nb\n0.734721 0.555793 0.709294 Nb\n0.234721 0.944207 0.290706 Nb\n0.294310 0.136792 0.040066 Bi\n0.205690 0.863208 0.540066 Bi\n0.705690 0.863208 0.959934 Bi\n0.705690 0.636792 0.459934 Bi\n0.205690 0.636792 0.040066 Bi\n0.294310 0.363208 0.540066 Bi\n0.794310 0.136792 0.459934 Bi\n0.794310 0.363208 0.959934 Bi\n0.765817 0.369855 0.079031 Te\n0.265817 0.369855 0.420969 Te\n0.234183 0.869855 0.420969 Te\n0.236802 0.369952 0.664179 Te\n0.763198 0.630048 0.335821 Te\n0.734183 0.630145 0.579031 Te\n0.736802 0.369952 0.835821 Te\n0.736802 0.130048 0.335821 Te\n0.263198 0.869952 0.664179 Te\n0.734183 0.869855 0.079031 Te\n0.263198 0.630048 0.164179 Te\n0.236802 0.130048 0.164179 Te\n0.265817 0.130145 0.920969 Te\n0.765817 0.130145 0.579031 Te\n0.763198 0.869952 0.835821 Te\n0.234183 0.630145 0.920969 Te\n0.685285 0.179788 0.392750 O\n0.314715 0.820212 0.607250 O\n0.508930 0.542615 0.834030 O\n0.988581 0.384407 0.455589 O\n0.003053 0.989686 0.341466 O\n0.667090 0.103552 0.068028 O\n0.167090 0.396448 0.931972 O\n0.487541 0.337112 0.466280 O\n0.814715 0.820212 0.892750 O\n0.996947 0.010314 0.658534 O\n0.508930 0.957385 0.334030 O\n0.832910 0.603552 0.068028 O\n0.832910 0.896448 0.568028 O\n0.503053 0.989686 0.158534 O\n0.947496 0.524567 0.755963 O\n0.185285 0.320212 0.607250 O\n0.487541 0.162888 0.966280 O\n0.229685 0.722883 0.295490 O\n0.991070 0.457385 0.334030 O\n0.512459 0.837112 0.033720 O\n0.947496 0.975433 0.255963 O\n0.491070 0.457385 0.165970 O\n0.552504 0.475433 0.255963 O\n0.511419 0.884407 0.455589 O\n0.012459 0.837112 0.466280 O\n0.008930 0.542615 0.665970 O\n0.996947 0.489686 0.158534 O\n0.003053 0.510314 0.841466 O\n0.987541 0.337112 0.033720 O\n0.491070 0.042615 0.665970 O\n0.229685 0.777117 0.795490 O\n0.447496 0.524567 0.744037 O\n0.667090 0.396448 0.568028 O\n0.552504 0.024567 0.755963 O\n0.511419 0.615593 0.955589 O\n0.270315 0.277117 0.795490 O\n0.052504 0.024567 0.744037 O\n0.012459 0.662888 0.966280 O\n0.770315 0.277117 0.704510 O\n0.052504 0.475433 0.244037 O\n0.270315 0.222883 0.295490 O\n0.503053 0.510314 0.658534 O\n0.011419 0.615593 0.544411 O\n0.332910 0.896448 0.931972 O\n0.814715 0.679788 0.392750 O\n0.447496 0.975433 0.244037 O\n0.991070 0.042615 0.834030 O\n0.987541 0.162888 0.533720 O\n0.488581 0.115593 0.544411 O\n0.988581 0.115593 0.955589 O\n0.488581 0.384407 0.044411 O\n0.185285 0.179788 0.107250 O\n0.011419 0.884407 0.044411 O\n0.729685 0.722883 0.204510 O\n0.770315 0.222883 0.204510 O\n0.332910 0.603552 0.431972 O\n0.008930 0.957385 0.165970 O\n0.729685 0.777117 0.704510 O\n0.167090 0.103552 0.431972 O\n0.314715 0.679788 0.107250 O\n0.685285 0.320212 0.892750 O\n0.496947 0.489686 0.341466 O\n0.496947 0.010314 0.841466 O\n0.512459 0.662888 0.533720 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Nb",
"Bi",
"Te",
"O"
],
"chemical_system": "Bi-Nb-O-Te",
"density": 6.087582205325167,
"density_atomic": 0.06421469782266068,
"volume": 1494.9848438922754,
"volume_molar": 9.378134545818655,
"formula_full": "Nb8 Bi8 Te16 O64",
"formula_reduced": "NbBi(TeO4)2",
"formula_anonymous": "ABC2D8",
"energy": -672.6882307899999,
"energy_per_atom": -7.007169070729166,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -628.72023079,
"band_gap": 2.3520000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0041986,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:11.110000Z",
"spacegroup": 61
},
{
"id": "mp-1176798",
"created_at": "2022-09-04T14:47:29.152700Z",
"structure_string": "Li16 Co16 P16 O64\n1.0\n4.931878 8.745767 0.000000\n-4.931878 8.745767 0.000000\n0.000000 6.185325 16.238529\nLi Co P O\n16 16 16 64\ndirect\n0.876804 0.495149 0.688441 Li\n0.440960 0.374107 0.187527 Li\n0.994610 0.871737 0.188781 Li\n0.620814 0.761848 0.939450 Li\n0.183856 0.259735 0.938630 Li\n0.758563 0.121982 0.439033 Li\n0.259522 0.684837 0.439198 Li\n0.374107 0.440960 0.687527 Li\n0.871737 0.994610 0.688781 Li\n0.938400 0.368349 0.189343 Li\n0.495149 0.876804 0.188441 Li\n0.121982 0.758563 0.939033 Li\n0.684837 0.259522 0.939198 Li\n0.761848 0.620814 0.439450 Li\n0.259735 0.183856 0.438630 Li\n0.368349 0.938400 0.689343 Li\n0.560659 0.624825 0.815481 Co\n0.630099 0.060817 0.314722 Co\n0.742243 0.814729 0.564754 Co\n0.239776 0.377116 0.564062 Co\n0.313461 0.741395 0.065077 Co\n0.876434 0.240944 0.063721 Co\n0.502284 0.122934 0.812710 Co\n0.060817 0.630099 0.814722 Co\n0.128867 0.002484 0.313717 Co\n0.624825 0.560659 0.315481 Co\n0.741395 0.313461 0.565077 Co\n0.240944 0.876434 0.563721 Co\n0.814729 0.742243 0.064754 Co\n0.377116 0.239776 0.064062 Co\n0.002484 0.128867 0.813717 Co\n0.122934 0.502284 0.312710 Co\n0.313725 0.936908 0.877458 P\n0.873359 0.439085 0.875334 P\n0.938752 0.815513 0.376428 P\n0.434361 0.374477 0.375176 P\n0.560566 0.126843 0.625991 P\n0.062219 0.686623 0.624863 P\n0.628534 0.563298 0.126125 P\n0.186320 0.060241 0.124606 P\n0.815513 0.938752 0.876428 P\n0.374477 0.434361 0.875176 P\n0.936908 0.313725 0.377458 P\n0.439085 0.873359 0.375334 P\n0.563298 0.628534 0.626125 P\n0.060241 0.186320 0.624606 P\n0.126843 0.560566 0.125991 P\n0.686623 0.062219 0.124863 P\n0.040859 0.356195 0.607827 O\n0.829938 0.327573 0.951353 O\n0.418631 0.857597 0.800840 O\n0.919772 0.363382 0.798876 O\n0.393964 0.825595 0.952604 O\n0.729197 0.606722 0.862716 O\n0.544379 0.989716 0.613213 O\n0.856828 0.041681 0.108445 O\n0.326340 0.328421 0.452193 O\n0.356257 0.419776 0.300038 O\n0.864285 0.920824 0.298320 O\n0.304592 0.102128 0.862073 O\n0.822856 0.895974 0.450940 O\n0.897709 0.693975 0.640351 O\n0.603816 0.232923 0.361703 O\n0.010977 0.456302 0.886612 O\n0.488704 0.549785 0.115047 O\n0.393819 0.271511 0.639558 O\n0.103392 0.806668 0.363152 O\n0.173732 0.606786 0.549597 O\n0.193360 0.895945 0.140134 O\n0.635717 0.078243 0.702747 O\n0.141886 0.583525 0.701238 O\n0.671801 0.170502 0.549643 O\n0.646065 0.959112 0.890817 O\n0.450130 0.513205 0.386406 O\n0.770453 0.394585 0.139255 O\n0.106133 0.173284 0.049738 O\n0.041681 0.856828 0.608445 O\n0.328421 0.326340 0.952193 O\n0.419776 0.356257 0.800038 O\n0.920824 0.864285 0.798320 O\n0.084110 0.134737 0.202905 O\n0.584777 0.641656 0.200937 O\n0.958097 0.143648 0.392174 O\n0.673303 0.672056 0.048606 O\n0.895974 0.822856 0.950940 O\n0.232923 0.603816 0.861703 O\n0.356195 0.040859 0.107827 O\n0.549785 0.488704 0.615047 O\n0.327573 0.829938 0.451353 O\n0.857597 0.418631 0.300840 O\n0.363382 0.919772 0.298876 O\n0.806668 0.103392 0.863152 O\n0.895945 0.193360 0.640134 O\n0.825595 0.393964 0.452604 O\n0.513205 0.450130 0.886406 O\n0.606722 0.729197 0.362716 O\n0.989716 0.544379 0.113213 O\n0.394585 0.770453 0.639255 O\n0.102128 0.304592 0.362073 O\n0.173284 0.106133 0.549738 O\n0.693975 0.897709 0.140351 O\n0.134737 0.084110 0.702905 O\n0.641656 0.584777 0.700937 O\n0.143648 0.958097 0.892174 O\n0.672056 0.673303 0.548606 O\n0.456302 0.010977 0.386612 O\n0.271511 0.393819 0.139558 O\n0.606786 0.173732 0.049597 O\n0.078243 0.635717 0.202747 O\n0.583525 0.141886 0.201238 O\n0.170502 0.671801 0.049643 O\n0.959112 0.646065 0.390817 O\n",
"nsites": 112,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 3.0506419664150006,
"density_atomic": 0.07995232803057259,
"volume": 1400.8347568962952,
"volume_molar": 7.532164363865957,
"formula_full": "Li16 Co16 P16 O64",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
"energy": -762.98794335,
"energy_per_atom": -6.812392351339286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -692.81194335,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0736172,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.230000Z",
"spacegroup": 9
},
{
"id": "mp-1224365",
"created_at": "2022-09-04T14:47:29.160259Z",
"structure_string": "K3 In21 S24\n1.0\n3.989465 0.000000 0.000000\n0.000000 17.901272 0.000000\n0.000000 7.290934 17.900829\nK In S\n3 21 24\ndirect\n0.500000 0.297623 0.783796 K\n0.000000 0.202282 0.216322 K\n0.000000 0.702288 0.216458 K\n0.500000 0.501216 0.114114 In\n0.500000 0.001363 0.113940 In\n0.000000 0.498706 0.885907 In\n0.000000 0.998822 0.885944 In\n0.500000 0.600159 0.456016 In\n0.500000 0.100120 0.456168 In\n0.000000 0.399762 0.544052 In\n0.000000 0.900325 0.543883 In\n0.500000 0.210411 0.616730 In\n0.500000 0.709947 0.616720 In\n0.000000 0.789599 0.383107 In\n0.000000 0.289486 0.383121 In\n0.500000 0.541557 0.685511 In\n0.500000 0.040666 0.685977 In\n0.000000 0.458656 0.314573 In\n0.000000 0.958619 0.314371 In\n0.500000 0.156087 0.994929 In\n0.500000 0.655637 0.994851 In\n0.000000 0.844584 0.005196 In\n0.000000 0.343800 0.004945 In\n0.500000 0.796504 0.783818 In\n0.500000 0.535854 0.235129 S\n0.500000 0.035839 0.235231 S\n0.000000 0.463783 0.765107 S\n0.000000 0.964447 0.764719 S\n0.500000 0.334731 0.495248 S\n0.500000 0.834242 0.496027 S\n0.000000 0.665807 0.504212 S\n0.000000 0.165723 0.504578 S\n0.500000 0.731204 0.333320 S\n0.500000 0.231230 0.333306 S\n0.000000 0.268544 0.666835 S\n0.000000 0.768958 0.668116 S\n0.500000 0.473996 0.586671 S\n0.500000 0.974083 0.586422 S\n0.000000 0.526102 0.413223 S\n0.000000 0.026126 0.413124 S\n0.500000 0.088568 0.867989 S\n0.500000 0.589247 0.867846 S\n0.000000 0.911255 0.132259 S\n0.000000 0.411432 0.132069 S\n0.500000 0.760611 0.074028 S\n0.500000 0.260618 0.074496 S\n0.000000 0.239523 0.925595 S\n0.000000 0.739858 0.924001 S\n",
"nsites": 48,
"nelements": 3,
"elements": [
"K",
"In",
"S"
],
"chemical_system": "In-K-S",
"density": 4.283831563707916,
"density_atomic": 0.03754650720826247,
"volume": 1278.4145202576165,
"volume_molar": 16.03915039712341,
"formula_full": "K3 In21 S24",
"formula_reduced": "KIn7S8",
"formula_anonymous": "AB7C8",
"energy": -201.61675076,
"energy_per_atom": -4.200348974166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.54475076,
"band_gap": 1.1777000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005311,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.697000Z",
"spacegroup": 6
},
{
"id": "mp-1102865",
"created_at": "2022-09-04T14:47:29.161261Z",
"structure_string": "Li8 Bi1 O3\n1.0\n5.306167 0.000000 0.000000\n0.000000 5.306167 0.000000\n0.000000 0.000000 5.306167\nLi Bi O\n8 1 3\ndirect\n0.275330 0.275330 0.275330 Li\n0.724670 0.724670 0.275330 Li\n0.724670 0.275330 0.724670 Li\n0.275330 0.724670 0.724670 Li\n0.275330 0.275330 0.724670 Li\n0.724670 0.724670 0.724670 Li\n0.724670 0.275330 0.275330 Li\n0.275330 0.724670 0.275330 Li\n0.000000 0.000000 0.000000 Bi\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"Bi",
"O"
],
"chemical_system": "Bi-Li-O",
"density": 3.473485964656834,
"density_atomic": 0.08032273781459948,
"volume": 149.39729803157778,
"volume_molar": 7.497429649248604,
"formula_full": "Li8 Bi1 O3",
"formula_reduced": "Li8BiO3",
"formula_anonymous": "AB3C8",
"energy": -48.60443818,
"energy_per_atom": -4.050369848333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.54343818,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9999245,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:15.149000Z",
"spacegroup": 221
},
{
"id": "mp-972954",
"created_at": "2022-09-04T14:47:29.165126Z",
"structure_string": "Mg2 Cd4\n1.0\n2.720332 -4.711753 0.000000\n2.720332 4.711753 0.000000\n0.000000 0.000000 5.169207\nMg Cd\n2 4\ndirect\n0.666667 0.333333 0.500000 Mg\n0.333333 0.666667 0.500000 Mg\n0.665301 0.000000 0.000000 Cd\n0.000000 0.000000 0.500000 Cd\n0.334699 0.334699 0.000000 Cd\n0.000000 0.665301 0.000000 Cd\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Cd"
],
"chemical_system": "Cd-Mg",
"density": 6.243693073531469,
"density_atomic": 0.04527859111702557,
"volume": 132.5129570505539,
"volume_molar": 13.300194664704497,
"formula_full": "Mg2 Cd4",
"formula_reduced": "MgCd2",
"formula_anonymous": "AB2",
"energy": -7.16377651,
"energy_per_atom": -1.1939627516666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.16377651,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000206,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.022000Z",
"spacegroup": 189
},
{
"id": "mp-770878",
"created_at": "2022-09-04T14:47:29.167149Z",
"structure_string": "Li4 Cr3 Co5 O16\n1.0\n-5.766134 0.000000 0.000000\n2.880936 5.050816 0.000000\n-0.043998 -0.155153 -9.441371\nLi Cr Co O\n4 3 5 16\ndirect\n0.346800 0.671837 0.108730 Li\n0.981238 0.991734 0.004247 Li\n0.984856 0.993606 0.502400 Li\n0.675963 0.337283 0.604465 Li\n0.172463 0.341072 0.786501 Cr\n0.168929 0.835419 0.789689 Cr\n0.339153 0.171168 0.284954 Cr\n0.321292 0.661142 0.509508 Co\n0.659426 0.831013 0.783251 Co\n0.671960 0.327210 0.012480 Co\n0.829646 0.169296 0.285513 Co\n0.833322 0.663234 0.287358 Co\n0.148052 0.320884 0.401382 O\n0.041240 0.528477 0.663010 O\n0.349931 0.679187 0.894886 O\n0.987354 0.993033 0.689278 O\n0.984941 0.993119 0.192024 O\n0.151437 0.828926 0.397009 O\n0.494605 0.532609 0.660208 O\n0.483350 0.964441 0.666477 O\n0.321984 0.153421 0.900860 O\n0.667413 0.829815 0.390873 O\n0.534790 0.038023 0.164374 O\n0.535186 0.488487 0.160951 O\n0.683258 0.341177 0.389743 O\n0.825431 0.158301 0.899861 O\n0.967873 0.482063 0.169952 O\n0.838107 0.673722 0.892173 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Co",
"O"
],
"chemical_system": "Co-Cr-Li-O",
"density": 4.43512182546529,
"density_atomic": 0.1018302217138223,
"volume": 274.96748537668475,
"volume_molar": 5.913903219148703,
"formula_full": "Li4 Cr3 Co5 O16",
"formula_reduced": "Li4Cr3Co5O16",
"formula_anonymous": "A3B4C5D16",
"energy": -199.3302298,
"energy_per_atom": -7.118936778571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.1512298,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.0286654,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:15.135000Z",
"spacegroup": 1
},
{
"id": "mp-1055956",
"created_at": "2022-09-04T14:47:29.168069Z",
"structure_string": "Mg1\n1.0\n1.527549 -2.645793 0.000000\n1.527549 2.645793 0.000000\n0.000000 0.000000 3.159751\nMg\n1\ndirect\n0.000000 0.000000 0.000000 Mg\n",
"nsites": 1,
"nelements": 1,
"elements": [
"Mg"
],
"chemical_system": "Mg",
"density": 1.5801956208360088,
"density_atomic": 0.03915309796461064,
"volume": 25.540763106507466,
"volume_molar": 15.381007054520284,
"formula_full": "Mg1",
"formula_reduced": "Mg",
"formula_anonymous": "A",
"energy": -1.36376991,
"energy_per_atom": -1.36376991,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1.36376991,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012598,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.337000Z",
"spacegroup": 191
},
{
"id": "mp-1104514",
"created_at": "2022-09-04T14:47:29.170039Z",
"structure_string": "Lu6 Ge8\n1.0\n1.999495 -5.270393 0.000000\n1.999495 5.270393 0.000000\n0.000000 0.000000 14.163597\nLu Ge\n6 8\ndirect\n0.668296 0.331704 0.402798 Lu\n0.331704 0.668296 0.597202 Lu\n0.668296 0.331704 0.097202 Lu\n0.331704 0.668296 0.902798 Lu\n0.951162 0.048838 0.250000 Lu\n0.048838 0.951162 0.750000 Lu\n0.620360 0.379640 0.608070 Ge\n0.379640 0.620360 0.391930 Ge\n0.620360 0.379640 0.891930 Ge\n0.379640 0.620360 0.108070 Ge\n0.220584 0.779416 0.250000 Ge\n0.779416 0.220584 0.750000 Ge\n0.000000 0.000000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Lu",
"Ge"
],
"chemical_system": "Ge-Lu",
"density": 9.072258339257502,
"density_atomic": 0.046898737921594165,
"volume": 298.5154957347756,
"volume_molar": 12.840730959685702,
"formula_full": "Lu6 Ge8",
"formula_reduced": "Lu3Ge4",
"formula_anonymous": "A3B4",
"energy": -74.23258181,
"energy_per_atom": -5.302327272142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.23258181,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0039611,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:12.796000Z",
"spacegroup": 63
},
{
"id": "mp-1233255",
"created_at": "2022-09-04T14:47:29.171575Z",
"structure_string": "Mg1 V8 O8 F8\n1.0\n-4.981761 0.130686 0.015001\n-0.115724 4.707635 -9.307117\n0.147106 -4.753649 -3.128548\nMg V O F\n1 8 8 8\ndirect\n0.497621 0.150469 0.137137 Mg\n0.484426 0.282016 0.701473 V\n0.481477 0.983697 0.548355 V\n0.523230 0.739139 0.257096 V\n0.493746 0.504138 0.993992 V\n0.984468 0.247221 0.259273 V\n0.018284 0.760586 0.755870 V\n0.002741 0.512294 0.494141 V\n0.992705 0.998315 0.012685 V\n0.821273 0.079871 0.299820 O\n0.680344 0.821656 0.540526 O\n0.693292 0.571277 0.279677 O\n0.665519 0.322555 0.042652 O\n0.300688 0.454238 0.705783 O\n0.306610 0.680652 0.985767 O\n0.325901 0.175000 0.436404 O\n0.177982 0.927739 0.727816 O\n0.817233 0.580216 0.777156 F\n0.840882 0.329423 0.539669 F\n0.815201 0.818273 0.043600 F\n0.636496 0.079623 0.828070 F\n0.348064 0.938805 0.212316 F\n0.182416 0.690472 0.462054 F\n0.162501 0.187738 0.949453 F\n0.177456 0.427089 0.217550 F\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Mg",
"V",
"O",
"F"
],
"chemical_system": "F-Mg-O-V",
"density": 4.0265820301781465,
"density_atomic": 0.08516430889533448,
"volume": 293.5502010674986,
"volume_molar": 7.0712025238191165,
"formula_full": "Mg1 V8 O8 F8",
"formula_reduced": "MgV8(OF)8",
"formula_anonymous": "AB8C8D8",
"energy": -196.54507436,
"energy_per_atom": -7.8618029744,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.75307436,
"band_gap": 0.7666000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 18.0000007,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.637000Z",
"spacegroup": 1
},
{
"id": "mp-1047015",
"created_at": "2022-09-04T14:47:29.180231Z",
"structure_string": "Zn6 Si8 Mo4 O28\n1.0\n4.000596 8.309156 0.000000\n-4.000596 8.309156 0.000000\n0.000000 5.552343 8.658452\nZn Si Mo O\n6 8 4 28\ndirect\n0.049167 0.292559 0.096277 Zn\n0.707441 0.950833 0.403723 Zn\n0.292559 0.049167 0.596277 Zn\n0.394920 0.605080 0.750000 Zn\n0.950833 0.707441 0.903723 Zn\n0.605080 0.394920 0.250000 Zn\n0.521261 0.106770 0.707270 Si\n0.106770 0.521261 0.207270 Si\n0.516472 0.240205 0.099878 Si\n0.240205 0.516472 0.599878 Si\n0.893230 0.478739 0.792730 Si\n0.483528 0.759795 0.900122 Si\n0.759795 0.483528 0.400122 Si\n0.478739 0.893230 0.292730 Si\n0.789115 0.210885 0.750000 Mo\n0.210885 0.789115 0.250000 Mo\n0.000000 0.000000 0.000000 Mo\n0.000000 0.000000 0.500000 Mo\n0.825784 0.302451 0.343059 O\n0.939628 0.891996 0.408524 O\n0.478733 0.640041 0.082278 O\n0.891996 0.939628 0.908524 O\n0.268581 0.927709 0.326977 O\n0.049210 0.514597 0.630629 O\n0.640041 0.478733 0.582278 O\n0.072291 0.731419 0.173023 O\n0.950790 0.485403 0.369371 O\n0.639603 0.672748 0.274306 O\n0.060372 0.108004 0.591476 O\n0.731419 0.072291 0.673023 O\n0.485403 0.950790 0.869371 O\n0.302451 0.825784 0.843059 O\n0.672748 0.639603 0.774306 O\n0.927709 0.268581 0.826977 O\n0.908694 0.508938 0.928804 O\n0.360397 0.327252 0.725694 O\n0.491062 0.091306 0.571196 O\n0.327252 0.360397 0.225694 O\n0.514597 0.049210 0.130629 O\n0.108004 0.060372 0.091476 O\n0.508938 0.908694 0.428804 O\n0.521267 0.359959 0.917722 O\n0.091306 0.491062 0.071196 O\n0.359959 0.521267 0.417722 O\n0.697549 0.174216 0.156941 O\n0.174216 0.697549 0.656941 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Zn",
"Si",
"Mo",
"O"
],
"chemical_system": "Mo-O-Si-Zn",
"density": 4.1795547274577975,
"density_atomic": 0.07991089103870858,
"volume": 575.6411848507327,
"volume_molar": 7.536070092226721,
"formula_full": "Zn6 Si8 Mo4 O28",
"formula_reduced": "Zn3Si4(MoO7)2",
"formula_anonymous": "A2B3C4D14",
"energy": -346.36309746,
"energy_per_atom": -7.529632553478261,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -314.31909746,
"band_gap": 0.8881999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9998595,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.308000Z",
"spacegroup": 15
},
{
"id": "mp-1233273",
"created_at": "2022-09-04T14:47:29.179273Z",
"structure_string": "Ba10 Mg1 Mn6 O24 F2\n1.0\n0.000000 0.000000 -7.791544\n-5.435367 -9.810106 0.000000\n-5.061056 9.608688 0.000000\nBa Mg Mn O F\n10 1 6 24 2\ndirect\n0.498310 0.655913 0.348265 Ba\n0.001588 0.325890 0.645519 Ba\n0.498412 0.325890 0.645519 Ba\n0.001690 0.655913 0.348265 Ba\n0.750000 0.253764 0.986227 Ba\n0.750000 0.991647 0.277541 Ba\n0.750000 0.759841 0.763710 Ba\n0.250000 0.711827 0.055045 Ba\n0.250000 0.004504 0.702727 Ba\n0.250000 0.230314 0.240895 Ba\n0.250000 0.874460 0.896038 Mg\n0.750000 0.964040 0.599481 Mn\n0.750000 0.394633 0.362613 Mn\n0.750000 0.621150 0.032262 Mn\n0.250000 0.022401 0.392380 Mn\n0.250000 0.610017 0.650083 Mn\n0.250000 0.370583 0.953337 Mn\n0.750000 0.138832 0.650190 O\n0.750000 0.311231 0.456361 O\n0.750000 0.513319 0.843602 O\n0.250000 0.851202 0.377414 O\n0.250000 0.661344 0.519970 O\n0.250000 0.515498 0.133983 O\n0.750000 0.852694 0.410548 O\n0.750000 0.579900 0.479975 O\n0.750000 0.529588 0.118811 O\n0.250000 0.143579 0.588943 O\n0.250000 0.417207 0.536582 O\n0.250000 0.448898 0.852215 O\n0.577740 0.914543 0.660277 O\n0.574781 0.352890 0.249923 O\n0.578951 0.736510 0.100347 O\n0.076344 0.078602 0.326310 O\n0.086111 0.708262 0.792830 O\n0.071916 0.266042 0.900952 O\n0.423656 0.078602 0.326310 O\n0.413889 0.708262 0.792830 O\n0.428084 0.266042 0.900952 O\n0.922260 0.914543 0.660277 O\n0.925219 0.352890 0.249923 O\n0.921049 0.736510 0.100347 O\n0.426498 0.015737 0.978861 F\n0.073502 0.015737 0.978861 F\n",
"nsites": 43,
"nelements": 5,
"elements": [
"Ba",
"Mg",
"Mn",
"O",
"F"
],
"chemical_system": "Ba-F-Mg-Mn-O",
"density": 4.496003008401546,
"density_atomic": 0.05417164375641823,
"volume": 793.773218205242,
"volume_molar": 11.116776864070141,
"formula_full": "Ba10 Mg1 Mn6 O24 F2",
"formula_reduced": "Ba10MgMn6(O12F)2",
"formula_anonymous": "AB2C6D10E24",
"energy": -305.92635498000004,
"energy_per_atom": -7.114566394883722,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -278.50635498,
"band_gap": 0.8521000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9999988,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.347000Z",
"spacegroup": 6
},
{
"id": "mp-1223581",
"created_at": "2022-09-04T14:47:29.193513Z",
"structure_string": "K8 Sb2 Te1\n1.0\n-4.211438 4.211438 8.472233\n4.211438 -4.211438 8.472233\n4.211438 4.211438 -8.472233\nK Sb Te\n8 2 1\ndirect\n0.884410 0.387393 0.039271 K\n0.612607 0.651878 0.497017 K\n0.348122 0.845139 0.960729 K\n0.154861 0.115590 0.502983 K\n0.154861 0.651878 0.039271 K\n0.884410 0.845139 0.497017 K\n0.612607 0.115590 0.960729 K\n0.348122 0.387393 0.502983 K\n0.500000 0.500000 0.000000 Sb\n0.250000 0.750000 0.500000 Sb\n0.000000 0.000000 0.000000 Te\n",
"nsites": 11,
"nelements": 3,
"elements": [
"K",
"Sb",
"Te"
],
"chemical_system": "K-Sb-Te",
"density": 1.88941369976484,
"density_atomic": 0.01830096455241124,
"volume": 601.0612155713234,
"volume_molar": 32.90613859588375,
"formula_full": "K8 Sb2 Te1",
"formula_reduced": "K8Sb2Te",
"formula_anonymous": "AB2C8",
"energy": -26.56066078,
"energy_per_atom": -2.4146055254545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.75466078,
"band_gap": 0.5287999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010543,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.246000Z",
"spacegroup": 119
}
]
}