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=formation_energy&page=10414",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=10412",
"results": [
{
"id": "mp-1176919",
"created_at": "2022-09-04T14:40:13.862724Z",
"structure_string": "Li12 V6 P16 O58\n1.0\n9.849502 0.000000 0.000000\n-4.918436 8.539149 0.000000\n-0.004715 -0.059891 13.945861\nLi V P O\n12 6 16 58\ndirect\n0.677887 0.904970 0.560870 Li\n0.227061 0.319570 0.560448 Li\n0.338075 0.669842 0.885417 Li\n0.085065 0.311634 0.060567 Li\n0.223726 0.907643 0.060525 Li\n0.904115 0.226467 0.440072 Li\n0.092180 0.772447 0.560248 Li\n0.907353 0.687413 0.941062 Li\n0.667124 0.331696 0.115235 Li\n0.770725 0.676117 0.438634 Li\n0.322181 0.093262 0.439820 Li\n0.313359 0.225845 0.939238 Li\n0.999482 0.429893 0.251286 V\n0.999615 0.564538 0.750820 V\n0.571983 0.000877 0.752393 V\n0.436362 0.998943 0.248287 V\n0.569767 0.572401 0.247180 V\n0.437523 0.436185 0.750329 V\n0.683516 0.771576 0.841252 P\n0.682048 0.914449 0.341911 P\n0.235274 0.320729 0.341296 P\n0.332885 0.665963 0.126872 P\n0.333092 0.665407 0.627311 P\n0.090241 0.319383 0.843692 P\n0.912768 0.231667 0.659632 P\n0.230767 0.910500 0.842759 P\n0.770851 0.085769 0.156253 P\n0.087536 0.768179 0.341498 P\n0.908873 0.677948 0.158527 P\n0.665802 0.332936 0.372761 P\n0.668699 0.335489 0.872575 P\n0.769116 0.681716 0.656746 P\n0.320221 0.086062 0.658866 P\n0.320449 0.230596 0.157142 P\n0.755941 0.756610 0.566027 O\n0.667109 0.750338 0.339818 O\n0.766976 0.000660 0.069108 O\n0.657701 0.914722 0.835870 O\n0.515743 0.626139 0.826464 O\n0.479867 0.670324 0.170092 O\n0.385635 0.477339 0.322630 O\n0.241891 0.244845 0.068531 O\n0.255034 0.335271 0.840275 O\n0.484875 0.812828 0.665787 O\n0.521802 0.902543 0.325456 O\n0.331207 0.513730 0.669102 O\n0.328488 0.668686 0.019338 O\n0.325217 0.659459 0.520703 O\n0.184749 0.516051 0.165217 O\n0.372384 0.886371 0.826384 O\n0.331557 0.818586 0.166252 O\n0.087192 0.337387 0.341616 O\n0.001504 0.212231 0.751063 O\n0.001619 0.242789 0.569399 O\n0.006208 0.248693 0.933956 O\n0.112452 0.486142 0.825036 O\n0.183090 0.666627 0.670241 O\n0.918286 0.256722 0.163239 O\n0.093469 0.616533 0.321079 O\n0.250965 0.914030 0.341323 O\n0.792613 0.007094 0.253225 O\n0.757826 0.000627 0.433428 O\n0.242666 0.996589 0.568643 O\n0.749283 0.082232 0.659918 O\n0.899906 0.379531 0.675436 O\n0.080778 0.748505 0.843630 O\n0.813957 0.326031 0.334132 O\n0.887846 0.513019 0.173568 O\n0.999439 0.756952 0.069774 O\n0.997703 0.754354 0.431438 O\n0.999120 0.787618 0.249637 O\n0.917718 0.667165 0.658769 O\n0.668377 0.191730 0.829596 O\n0.626731 0.110592 0.173678 O\n0.819968 0.487604 0.833882 O\n0.666183 0.341770 0.979963 O\n0.661502 0.327913 0.479544 O\n0.671262 0.484948 0.332988 O\n0.476189 0.090050 0.678971 O\n0.513893 0.183059 0.329474 O\n0.743812 0.659348 0.162603 O\n0.786397 0.793013 0.746003 O\n0.766932 0.761333 0.926157 O\n0.621174 0.522199 0.674794 O\n0.518182 0.338401 0.833172 O\n0.486059 0.372417 0.173979 O\n0.332821 0.080711 0.156415 O\n0.245603 0.003992 0.931684 O\n0.211607 0.999047 0.750844 O\n0.338211 0.250088 0.658691 O\n0.244981 0.242164 0.431175 O\n0.212773 0.211665 0.249257 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.5659586616263566,
"density_atomic": 0.07843567362902214,
"volume": 1172.9356776501106,
"volume_molar": 7.677808427429296,
"formula_full": "Li12 V6 P16 O58",
"formula_reduced": "Li6V3P8O29",
"formula_anonymous": "A3B6C8D29",
"energy": -695.57783767,
"energy_per_atom": -7.560628670326087,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -645.53183767,
"band_gap": 1.4247999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0007491,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.396000Z",
"spacegroup": 1
},
{
"id": "mp-774398",
"created_at": "2022-09-04T14:40:13.867775Z",
"structure_string": "Mn12 O14 F10\n1.0\n4.571702 0.000000 0.000000\n-0.038016 5.639856 0.000000\n-0.083073 -0.032076 15.330515\nMn O F\n12 14 10\ndirect\n0.977473 0.840058 0.409641 Mn\n0.989669 0.154714 0.243523 Mn\n0.982487 0.839749 0.080577 Mn\n0.980103 0.834295 0.743113 Mn\n0.997204 0.150060 0.574715 Mn\n0.969173 0.139760 0.912523 Mn\n0.502406 0.653442 0.585602 Mn\n0.501641 0.658067 0.921898 Mn\n0.500042 0.651356 0.254566 Mn\n0.494703 0.366480 0.094107 Mn\n0.497729 0.365207 0.425953 Mn\n0.511112 0.361521 0.753135 Mn\n0.780845 0.886734 0.300220 O\n0.782042 0.891469 0.633504 O\n0.777961 0.884337 0.970885 O\n0.767909 0.115014 0.135743 O\n0.766824 0.113741 0.467174 O\n0.769324 0.107426 0.802212 O\n0.721448 0.603147 0.147425 O\n0.718279 0.608647 0.477827 O\n0.718670 0.600608 0.816934 O\n0.273359 0.617419 0.030294 O\n0.275707 0.383947 0.197203 O\n0.272314 0.613833 0.361980 O\n0.278736 0.381894 0.528996 O\n0.280495 0.617567 0.694376 O\n0.740613 0.381221 0.319381 F\n0.763871 0.390613 0.642143 F\n0.728995 0.380695 0.985185 F\n0.246363 0.381359 0.869354 F\n0.234026 0.883136 0.184314 F\n0.228609 0.879313 0.515686 F\n0.245870 0.128216 0.356622 F\n0.241081 0.129766 0.022981 F\n0.230809 0.877370 0.851759 F\n0.252105 0.127819 0.688449 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.5085833901911,
"density_atomic": 0.09107513572368213,
"volume": 395.27802746539277,
"volume_molar": 6.61227755758817,
"formula_full": "Mn12 O14 F10",
"formula_reduced": "Mn6O7F5",
"formula_anonymous": "A5B6C7",
"energy": -277.67470162,
"energy_per_atom": -7.713186156111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.42070162,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 46.0009745,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.465000Z",
"spacegroup": 1
},
{
"id": "mp-1187755",
"created_at": "2022-09-04T14:40:18.063942Z",
"structure_string": "U2 Al6\n1.0\n3.088750 -5.349872 0.000000\n3.088750 5.349872 0.000000\n0.000000 0.000000 4.645488\nU Al\n2 6\ndirect\n0.333333 0.666667 0.750000 U\n0.666667 0.333333 0.250000 U\n0.152605 0.305210 0.250000 Al\n0.694790 0.847395 0.250000 Al\n0.152605 0.847395 0.250000 Al\n0.847395 0.694790 0.750000 Al\n0.305210 0.152605 0.750000 Al\n0.847395 0.152605 0.750000 Al\n",
"nsites": 8,
"nelements": 2,
"elements": [
"U",
"Al"
],
"chemical_system": "Al-U",
"density": 6.89995477356891,
"density_atomic": 0.05210777138222994,
"volume": 153.52796306172866,
"volume_molar": 11.557087551922631,
"formula_full": "U2 Al6",
"formula_reduced": "UAl3",
"formula_anonymous": "AB3",
"energy": -45.85674407,
"energy_per_atom": -5.73209300875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.85674407,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.8329946,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.189000Z",
"spacegroup": 194
},
{
"id": "mp-777615",
"created_at": "2022-09-04T14:40:13.689566Z",
"structure_string": "Sb16 S24 O96\n1.0\n9.072613 0.000000 0.000000\n0.000000 9.232586 0.000000\n0.000000 0.000000 25.454046\nSb S O\n16 24 96\ndirect\n0.003804 0.380716 0.063351 Sb\n0.003804 0.119284 0.563351 Sb\n0.990983 0.804038 0.179602 Sb\n0.990983 0.695962 0.679602 Sb\n0.509017 0.304038 0.179602 Sb\n0.509017 0.195962 0.679602 Sb\n0.496196 0.619284 0.563351 Sb\n0.496196 0.880716 0.063351 Sb\n0.503804 0.380716 0.436649 Sb\n0.503804 0.119284 0.936649 Sb\n0.490983 0.695962 0.820398 Sb\n0.490983 0.804038 0.320398 Sb\n0.009017 0.304038 0.320398 Sb\n0.009017 0.195962 0.820398 Sb\n0.996196 0.880716 0.436649 Sb\n0.996196 0.619284 0.936649 Sb\n0.144089 0.944887 0.297156 S\n0.144089 0.555113 0.797156 S\n0.148870 0.263677 0.449739 S\n0.148870 0.236323 0.949739 S\n0.190472 0.087591 0.116326 S\n0.190472 0.412409 0.616326 S\n0.309528 0.587591 0.116326 S\n0.309528 0.912409 0.616326 S\n0.351130 0.763677 0.449739 S\n0.351130 0.736323 0.949739 S\n0.355911 0.444887 0.297156 S\n0.355911 0.055113 0.797156 S\n0.644089 0.555113 0.702844 S\n0.644089 0.944887 0.202844 S\n0.648870 0.263677 0.050261 S\n0.648870 0.236323 0.550261 S\n0.690472 0.087591 0.383674 S\n0.690472 0.412409 0.883674 S\n0.809528 0.587591 0.383674 S\n0.809528 0.912409 0.883674 S\n0.851130 0.763677 0.050261 S\n0.851130 0.736323 0.550261 S\n0.855911 0.444887 0.202844 S\n0.855911 0.055113 0.702844 S\n0.071641 0.396792 0.459894 O\n0.071641 0.103208 0.959894 O\n0.093860 0.090306 0.279907 O\n0.093860 0.409694 0.779907 O\n0.085284 0.136430 0.482993 O\n0.085284 0.363570 0.982993 O\n0.089981 0.905968 0.349766 O\n0.089981 0.594032 0.849766 O\n0.089142 0.178769 0.081802 O\n0.089142 0.321231 0.581802 O\n0.093486 0.831797 0.258905 O\n0.093486 0.668203 0.758905 O\n0.094731 0.015560 0.156184 O\n0.094731 0.484440 0.656184 O\n0.139419 0.212630 0.394084 O\n0.139419 0.287370 0.894084 O\n0.188921 0.447334 0.296880 O\n0.188921 0.052666 0.796880 O\n0.202255 0.680472 0.143448 O\n0.202255 0.819528 0.643448 O\n0.190258 0.766564 0.465791 O\n0.190258 0.733436 0.965791 O\n0.240080 0.018950 0.580957 O\n0.240080 0.481050 0.080957 O\n0.259920 0.518950 0.580957 O\n0.259920 0.981050 0.080957 O\n0.309742 0.233436 0.965791 O\n0.309742 0.266564 0.465791 O\n0.297745 0.180472 0.143448 O\n0.297745 0.319528 0.643448 O\n0.311079 0.947334 0.296880 O\n0.311079 0.552666 0.796880 O\n0.360581 0.712630 0.394084 O\n0.360581 0.787370 0.894084 O\n0.405269 0.984440 0.656184 O\n0.405269 0.515560 0.156184 O\n0.406514 0.331797 0.258905 O\n0.406514 0.168203 0.758905 O\n0.410858 0.678769 0.081802 O\n0.410858 0.821231 0.581802 O\n0.410019 0.094032 0.849766 O\n0.410019 0.405968 0.349766 O\n0.414716 0.863570 0.982993 O\n0.414716 0.636430 0.482993 O\n0.406140 0.590306 0.279907 O\n0.406140 0.909694 0.779907 O\n0.428359 0.603208 0.959894 O\n0.428359 0.896792 0.459894 O\n0.571641 0.396792 0.040106 O\n0.571641 0.103208 0.540106 O\n0.593860 0.090306 0.220093 O\n0.593860 0.409694 0.720093 O\n0.585284 0.136430 0.017007 O\n0.585284 0.363570 0.517007 O\n0.589981 0.594032 0.650234 O\n0.589981 0.905968 0.150234 O\n0.589142 0.178769 0.418198 O\n0.589142 0.321231 0.918198 O\n0.593486 0.831797 0.241095 O\n0.593486 0.668203 0.741095 O\n0.594731 0.015560 0.343816 O\n0.594731 0.484440 0.843816 O\n0.639419 0.212630 0.105916 O\n0.639419 0.287370 0.605916 O\n0.688921 0.447334 0.203120 O\n0.688921 0.052666 0.703120 O\n0.702255 0.680472 0.356552 O\n0.702255 0.819528 0.856552 O\n0.690258 0.766564 0.034209 O\n0.690258 0.733436 0.534209 O\n0.740080 0.481050 0.419043 O\n0.740080 0.018950 0.919043 O\n0.759920 0.981050 0.419043 O\n0.759920 0.518950 0.919043 O\n0.809742 0.266564 0.034209 O\n0.809742 0.233436 0.534209 O\n0.797745 0.180472 0.356552 O\n0.797745 0.319528 0.856552 O\n0.811079 0.552666 0.703120 O\n0.811079 0.947334 0.203120 O\n0.860581 0.712630 0.105916 O\n0.860581 0.787370 0.605916 O\n0.905269 0.515560 0.343816 O\n0.905269 0.984440 0.843816 O\n0.906514 0.331797 0.241095 O\n0.906514 0.168203 0.741095 O\n0.910858 0.678769 0.418198 O\n0.910858 0.821231 0.918198 O\n0.910019 0.405968 0.150234 O\n0.910019 0.094032 0.650234 O\n0.914716 0.636430 0.017007 O\n0.914716 0.863570 0.517007 O\n0.906140 0.590306 0.220093 O\n0.906140 0.909694 0.720093 O\n0.928359 0.603208 0.540106 O\n0.928359 0.896792 0.040106 O\n",
"nsites": 136,
"nelements": 3,
"elements": [
"Sb",
"S",
"O"
],
"chemical_system": "O-S-Sb",
"density": 3.3128329979955935,
"density_atomic": 0.06378614208750435,
"volume": 2132.1245579240363,
"volume_molar": 9.441142798287736,
"formula_full": "Sb16 S24 O96",
"formula_reduced": "Sb2(SO4)3",
"formula_anonymous": "A2B3C12",
"energy": -879.71661579,
"energy_per_atom": -6.468504527867647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -813.7646157900001,
"band_gap": 3.3325000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.015464,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.836000Z",
"spacegroup": 61
},
{
"id": "mp-684090",
"created_at": "2022-09-04T14:40:13.696474Z",
"structure_string": "Li4 Sb4 P8 O28\n1.0\n9.135950 0.000000 0.000000\n0.000000 7.230900 0.000000\n0.000000 3.516138 8.490464\nLi Sb P O\n4 4 8 28\ndirect\n0.047110 0.711319 0.176316 Li\n0.452890 0.711319 0.676316 Li\n0.952890 0.288681 0.823684 Li\n0.547110 0.288681 0.323684 Li\n0.910811 0.251666 0.385833 Sb\n0.089189 0.748334 0.614167 Sb\n0.410811 0.748334 0.114167 Sb\n0.589189 0.251666 0.885833 Sb\n0.755682 0.931057 0.749442 P\n0.724808 0.531991 0.530228 P\n0.775192 0.531991 0.030228 P\n0.255682 0.068943 0.750558 P\n0.224808 0.468009 0.969772 P\n0.275192 0.468009 0.469772 P\n0.244318 0.068943 0.250558 P\n0.744318 0.931057 0.249442 P\n0.373530 0.471524 0.896579 O\n0.626470 0.528476 0.103421 O\n0.245490 0.888223 0.195302 O\n0.820111 0.747853 0.902765 O\n0.389236 0.121208 0.298474 O\n0.110764 0.121208 0.798474 O\n0.745490 0.111777 0.304698 O\n0.281158 0.616807 0.556432 O\n0.095719 0.510588 0.851677 O\n0.254510 0.888223 0.695302 O\n0.595719 0.489412 0.648323 O\n0.126470 0.471524 0.396579 O\n0.889236 0.878792 0.201526 O\n0.118893 0.025726 0.372051 O\n0.881107 0.974274 0.627949 O\n0.873530 0.528476 0.603421 O\n0.320111 0.252147 0.597235 O\n0.754510 0.111777 0.804698 O\n0.610764 0.878792 0.701526 O\n0.904281 0.489412 0.148323 O\n0.718842 0.383193 0.443568 O\n0.781158 0.383193 0.943568 O\n0.179889 0.252147 0.097235 O\n0.618893 0.974274 0.127949 O\n0.404281 0.510588 0.351677 O\n0.218842 0.616807 0.056432 O\n0.381107 0.025726 0.872051 O\n0.679889 0.747853 0.402765 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Sb",
"P",
"O"
],
"chemical_system": "Li-O-P-Sb",
"density": 3.583968035315968,
"density_atomic": 0.07844679087726522,
"volume": 560.8897382283066,
"volume_molar": 7.676720351023671,
"formula_full": "Li4 Sb4 P8 O28",
"formula_reduced": "LiSbP2O7",
"formula_anonymous": "ABC2D7",
"energy": -314.78996115,
"energy_per_atom": -7.154317298863637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -295.55396115,
"band_gap": 3.3462,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.769000Z",
"spacegroup": 14
},
{
"id": "mp-1105",
"created_at": "2022-09-04T14:40:13.699481Z",
"structure_string": "Ba1 O2\n1.0\n-1.932967 1.932967 3.489148\n1.932967 -1.932967 3.489148\n1.932967 1.932967 -3.489148\nBa O\n1 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.392337 0.392337 0.000000 O\n0.607663 0.607663 0.000000 O\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Ba",
"O"
],
"chemical_system": "Ba-O",
"density": 5.3919265986129945,
"density_atomic": 0.05752981699597476,
"volume": 52.14687194659256,
"volume_molar": 10.467860101869187,
"formula_full": "Ba1 O2",
"formula_reduced": "BaO2",
"formula_anonymous": "AB2",
"energy": -18.32547494,
"energy_per_atom": -6.108491646666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.39547494,
"band_gap": 2.2352,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.5e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.353000Z",
"spacegroup": 139
},
{
"id": "mp-1078274",
"created_at": "2022-09-04T14:40:13.701330Z",
"structure_string": "Ca4 Sn2 Ge4\n1.0\n7.455225 0.000000 0.000000\n0.000000 7.455225 0.000000\n0.000000 0.000000 4.485731\nCa Sn Ge\n4 2 4\ndirect\n0.677299 0.177299 0.500000 Ca\n0.322701 0.822701 0.500000 Ca\n0.177299 0.322701 0.500000 Ca\n0.822701 0.677299 0.500000 Ca\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.000000 Sn\n0.119373 0.619373 0.000000 Ge\n0.880627 0.380627 0.000000 Ge\n0.619373 0.880627 0.000000 Ge\n0.380627 0.119373 0.000000 Ge\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"Ge"
],
"chemical_system": "Ca-Ge-Sn",
"density": 4.584237218929119,
"density_atomic": 0.04010931671320087,
"volume": 249.31863266343743,
"volume_molar": 15.01431899989954,
"formula_full": "Ca4 Sn2 Ge4",
"formula_reduced": "Ca2SnGe2",
"formula_anonymous": "AB2C2",
"energy": -40.01531522,
"energy_per_atom": -4.001531522,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.01531522,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029093,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.843000Z",
"spacegroup": 127
},
{
"id": "mp-1206492",
"created_at": "2022-09-04T14:40:13.702929Z",
"structure_string": "Cs3 Ho1 Cl6\n1.0\n0.000000 5.950527 5.950527\n5.950527 0.000000 5.950527\n5.950527 5.950527 0.000000\nCs Ho Cl\n3 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Ho\n0.778985 0.221015 0.221015 Cl\n0.221015 0.778985 0.778985 Cl\n0.221015 0.778985 0.221015 Cl\n0.778985 0.221015 0.778985 Cl\n0.221015 0.221015 0.778985 Cl\n0.778985 0.778985 0.221015 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cs",
"Ho",
"Cl"
],
"chemical_system": "Cl-Cs-Ho",
"density": 3.0592754274890708,
"density_atomic": 0.023730326521751978,
"volume": 421.40170262021803,
"volume_molar": 25.37740369682614,
"formula_full": "Cs3 Ho1 Cl6",
"formula_reduced": "Cs3HoCl6",
"formula_anonymous": "AB3C6",
"energy": -43.22139977,
"energy_per_atom": -4.322139977,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.53739977,
"band_gap": 4.7232,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.00022,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.059000Z",
"spacegroup": 225
},
{
"id": "mp-15004",
"created_at": "2022-09-04T14:40:13.719972Z",
"structure_string": "Ca12 Zr4 Si8 O36\n1.0\n10.331249 0.000000 0.000000\n0.000000 7.443424 0.000000\n0.000000 0.197079 10.524961\nCa Zr Si O\n12 4 8 36\ndirect\n0.922862 0.364890 0.114101 Ca\n0.422862 0.635110 0.385899 Ca\n0.077138 0.635110 0.885899 Ca\n0.577138 0.364890 0.614101 Ca\n0.324938 0.881189 0.089605 Ca\n0.824938 0.118811 0.410395 Ca\n0.675062 0.118811 0.910395 Ca\n0.175062 0.881189 0.589605 Ca\n0.303811 0.372984 0.099287 Ca\n0.803811 0.627016 0.400713 Ca\n0.696189 0.627016 0.900713 Ca\n0.196189 0.372984 0.599287 Ca\n0.563988 0.876481 0.615144 Zr\n0.063988 0.123519 0.884856 Zr\n0.436012 0.123519 0.384856 Zr\n0.936012 0.876481 0.115144 Zr\n0.135017 0.597655 0.310578 Si\n0.635017 0.402345 0.189422 Si\n0.864983 0.402345 0.689422 Si\n0.364983 0.597655 0.810578 Si\n0.124322 0.166360 0.318077 Si\n0.624322 0.833640 0.181923 Si\n0.875678 0.833640 0.681923 Si\n0.375678 0.166360 0.818077 Si\n0.392172 0.343949 0.484688 O\n0.892172 0.656051 0.015312 O\n0.607828 0.656051 0.515312 O\n0.107828 0.343949 0.984688 O\n0.110226 0.903730 0.010294 O\n0.610226 0.096270 0.489706 O\n0.889774 0.096270 0.989706 O\n0.389774 0.903730 0.510294 O\n0.166464 0.620791 0.460294 O\n0.666464 0.379209 0.039706 O\n0.833536 0.379209 0.539706 O\n0.333536 0.620791 0.960294 O\n0.000485 0.692602 0.263187 O\n0.500485 0.307398 0.236813 O\n0.876729 0.860057 0.529417 O\n0.999515 0.307398 0.736813 O\n0.235304 0.643221 0.726516 O\n0.735304 0.356779 0.773484 O\n0.764696 0.356779 0.273484 O\n0.264696 0.643221 0.226516 O\n0.763870 0.893064 0.243786 O\n0.263870 0.106936 0.256214 O\n0.236130 0.106936 0.756214 O\n0.736130 0.893064 0.743786 O\n0.394326 0.382490 0.775166 O\n0.894326 0.617510 0.724834 O\n0.605674 0.617510 0.224834 O\n0.105674 0.382490 0.275166 O\n0.003795 0.915728 0.750862 O\n0.503795 0.084272 0.749138 O\n0.996205 0.084272 0.249138 O\n0.496205 0.915728 0.250862 O\n0.623271 0.860057 0.029417 O\n0.123271 0.139943 0.470583 O\n0.376729 0.139943 0.970583 O\n0.499515 0.692602 0.763187 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Ca",
"Zr",
"Si",
"O"
],
"chemical_system": "Ca-O-Si-Zr",
"density": 3.3780282162638087,
"density_atomic": 0.07413190624865461,
"volume": 809.3680985181588,
"volume_molar": 8.1235476932165,
"formula_full": "Ca12 Zr4 Si8 O36",
"formula_reduced": "Ca3ZrSi2O9",
"formula_anonymous": "AB2C3D9",
"energy": -492.1134197500001,
"energy_per_atom": -8.201890329166668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -467.38141975,
"band_gap": 4.1199,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.18e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.062000Z",
"spacegroup": 14
},
{
"id": "mp-1208899",
"created_at": "2022-09-04T14:40:13.762608Z",
"structure_string": "Sm4 Al18 Ir6\n1.0\n3.831455 -6.547749 0.000000\n3.831455 6.547749 0.000000\n0.000000 0.000000 9.541551\nSm Al Ir\n4 18 6\ndirect\n0.994876 0.669746 0.750000 Sm\n0.005124 0.330254 0.250000 Sm\n0.669746 0.994876 0.750000 Sm\n0.330254 0.005124 0.250000 Sm\n0.129493 0.129493 0.750000 Al\n0.870507 0.870507 0.250000 Al\n0.002926 0.335059 0.572794 Al\n0.997074 0.664941 0.427206 Al\n0.997074 0.664941 0.072794 Al\n0.335059 0.002926 0.927206 Al\n0.002926 0.335059 0.927206 Al\n0.664941 0.997074 0.072794 Al\n0.664941 0.997074 0.427206 Al\n0.335059 0.002926 0.572794 Al\n0.334286 0.334286 0.050430 Al\n0.665714 0.665714 0.949570 Al\n0.665714 0.665714 0.550430 Al\n0.334286 0.334286 0.449570 Al\n0.338231 0.545015 0.750000 Al\n0.661769 0.454985 0.250000 Al\n0.545015 0.338231 0.750000 Al\n0.454985 0.661769 0.250000 Al\n0.671179 0.328821 0.500000 Ir\n0.328821 0.671179 0.500000 Ir\n0.328821 0.671179 0.000000 Ir\n0.671179 0.328821 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Sm",
"Al",
"Ir"
],
"chemical_system": "Al-Ir-Sm",
"density": 7.770908888956462,
"density_atomic": 0.0584861868810054,
"volume": 478.74552083499873,
"volume_molar": 10.296688981028128,
"formula_full": "Sm4 Al18 Ir6",
"formula_reduced": "Sm2(Al3Ir)3",
"formula_anonymous": "A2B3C9",
"energy": -163.44476208,
"energy_per_atom": -5.837312931428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.44476208,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002274,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.825000Z",
"spacegroup": 63
},
{
"id": "mp-1207948",
"created_at": "2022-09-04T14:40:13.719536Z",
"structure_string": "V8 As8 N8 O32 F8\n1.0\n6.597361 0.000000 0.000000\n0.000000 10.888549 0.000000\n0.000000 0.000000 13.361396\nV As N O F\n8 8 8 32 8\ndirect\n0.244838 0.127801 0.251885 V\n0.755162 0.627801 0.748115 V\n0.255162 0.127801 0.751885 V\n0.744838 0.627801 0.248115 V\n0.493630 0.377363 0.391881 V\n0.506370 0.877363 0.608119 V\n0.006370 0.377363 0.891881 V\n0.993630 0.877363 0.108119 V\n0.995947 0.379801 0.316051 As\n0.004053 0.879801 0.683949 As\n0.504053 0.379801 0.816051 As\n0.495947 0.879801 0.183949 As\n0.179055 0.125158 0.001290 As\n0.820945 0.625158 0.998710 As\n0.320945 0.125158 0.501290 As\n0.679055 0.625158 0.498710 As\n0.313402 0.445918 0.107035 N\n0.686598 0.945918 0.892965 N\n0.186598 0.445918 0.607035 N\n0.813402 0.945918 0.392965 N\n0.718073 0.200951 0.109535 N\n0.281927 0.700951 0.890465 N\n0.781927 0.200951 0.609535 N\n0.218073 0.700951 0.390465 N\n0.174927 0.110481 0.396137 O\n0.825073 0.610481 0.603863 O\n0.325073 0.110481 0.896137 O\n0.674927 0.610481 0.103863 O\n0.051135 0.253772 0.241106 O\n0.948865 0.753772 0.758894 O\n0.448865 0.253772 0.741106 O\n0.551135 0.753772 0.258894 O\n0.008316 0.007670 0.014256 O\n0.991684 0.507670 0.985744 O\n0.491684 0.007670 0.514256 O\n0.508316 0.507670 0.485744 O\n0.473921 0.254655 0.483290 O\n0.526079 0.754655 0.516710 O\n0.026079 0.254655 0.983290 O\n0.973921 0.754655 0.016710 O\n0.317510 0.146501 0.108099 O\n0.682490 0.646501 0.891901 O\n0.182490 0.146501 0.608099 O\n0.817510 0.646501 0.391901 O\n0.440362 0.001565 0.263291 O\n0.559638 0.501565 0.736709 O\n0.059638 0.001565 0.763291 O\n0.940362 0.501565 0.236709 O\n0.292229 0.853360 0.109295 O\n0.707771 0.353360 0.890705 O\n0.207771 0.853360 0.609295 O\n0.792229 0.353360 0.390705 O\n0.204329 0.414033 0.386958 O\n0.795671 0.914033 0.613042 O\n0.295671 0.414033 0.886958 O\n0.704329 0.914033 0.113042 O\n0.043356 0.999321 0.218309 F\n0.956644 0.499321 0.781691 F\n0.456644 0.999321 0.718309 F\n0.543356 0.499321 0.281691 F\n0.449432 0.253949 0.282212 F\n0.550568 0.753949 0.717788 F\n0.050568 0.253949 0.782212 F\n0.949432 0.753949 0.217788 F\n",
"nsites": 64,
"nelements": 5,
"elements": [
"V",
"As",
"N",
"O",
"F"
],
"chemical_system": "As-F-N-O-V",
"density": 3.0845401317967887,
"density_atomic": 0.06667881601664592,
"volume": 959.8250812375377,
"volume_molar": 9.03156522529826,
"formula_full": "V8 As8 N8 O32 F8",
"formula_reduced": "VAsNO4F",
"formula_anonymous": "ABCDE4",
"energy": -428.03954873,
"energy_per_atom": -6.68811794890625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -388.75954873,
"band_gap": 1.1437,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.898000Z",
"spacegroup": 33
},
{
"id": "mp-757151",
"created_at": "2022-09-04T14:40:13.728683Z",
"structure_string": "Li2 V1 F7\n1.0\n-2.943778 3.159827 4.040181\n2.943778 -3.159827 4.040181\n2.943778 3.159827 -4.040181\nLi V F\n2 1 7\ndirect\n0.606551 0.364939 0.241611 Li\n0.123328 0.364939 0.758389 Li\n0.492784 0.992784 0.500000 V\n0.705353 0.782986 0.484465 F\n0.298522 0.782986 0.077633 F\n0.731681 0.231681 0.500000 F\n0.258378 0.258378 0.000000 F\n0.705353 0.220889 0.922367 F\n0.298522 0.220889 0.515535 F\n0.276730 0.776730 0.500000 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Li",
"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 2.1851098007339473,
"density_atomic": 0.06652284671130713,
"volume": 150.32429449986637,
"volume_molar": 9.05274061125889,
"formula_full": "Li2 V1 F7",
"formula_reduced": "Li2VF7",
"formula_anonymous": "AB2C7",
"energy": -55.33620861,
"energy_per_atom": -5.533620861,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.40220861,
"band_gap": 0.6601000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.211000Z",
"spacegroup": 44
}
]
}