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_molar&page=10201",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-volume_molar&page=10199",
"results": [
{
"id": "mp-867373",
"created_at": "2022-09-04T14:44:53.699639Z",
"structure_string": "Ti2 Co12 P7\n1.0\n4.432914 -7.678032 0.000000\n4.432914 7.678032 0.000000\n0.000000 0.000000 3.503816\nTi Co P\n2 12 7\ndirect\n0.000000 0.000000 0.000000 Ti\n0.333333 0.666667 0.500000 Ti\n0.105563 0.397704 0.000000 Co\n0.602296 0.707859 0.000000 Co\n0.292141 0.894437 0.000000 Co\n0.053796 0.773537 0.500000 Co\n0.226463 0.280259 0.500000 Co\n0.719741 0.946204 0.500000 Co\n0.828429 0.612284 0.000000 Co\n0.387716 0.216145 0.000000 Co\n0.783855 0.171571 0.000000 Co\n0.891788 0.427267 0.500000 Co\n0.572733 0.464521 0.500000 Co\n0.535479 0.108212 0.500000 Co\n0.789068 0.744243 0.500000 P\n0.255757 0.044825 0.500000 P\n0.955175 0.210932 0.500000 P\n0.666667 0.333333 0.000000 P\n0.081020 0.625325 0.000000 P\n0.374675 0.455695 0.000000 P\n0.544305 0.918980 0.000000 P\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Ti",
"Co",
"P"
],
"chemical_system": "Co-P-Ti",
"density": 7.099564936811593,
"density_atomic": 0.0880458283762686,
"volume": 238.51215199265735,
"volume_molar": 6.839779772715701,
"formula_full": "Ti2 Co12 P7",
"formula_reduced": "Ti2Co12P7",
"formula_anonymous": "A2B7C12",
"energy": -154.10825864,
"energy_per_atom": -7.338488506666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.10825864,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.6713233,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:45.444000Z",
"spacegroup": 174
},
{
"id": "mp-1290304",
"created_at": "2022-09-04T14:41:14.086277Z",
"structure_string": "Cd4 Fe4 O12\n1.0\n5.379141 0.000877 -0.012298\n0.000906 5.506005 0.000375\n-0.017552 0.000515 7.669548\nCd Fe O\n4 4 12\ndirect\n0.012283 0.951898 0.751351 Cd\n0.487668 0.451928 0.748693 Cd\n0.512455 0.548096 0.251317 Cd\n0.987606 0.048128 0.248622 Cd\n0.000087 0.500005 0.499993 Fe\n0.499905 0.999977 0.000005 Fe\n0.999969 0.500002 0.999991 Fe\n0.500033 0.000016 0.499993 Fe\n0.102584 0.459969 0.255222 O\n0.397426 0.959817 0.244695 O\n0.602482 0.040167 0.755315 O\n0.897511 0.540044 0.744765 O\n0.192409 0.209204 0.556550 O\n0.204429 0.201622 0.946936 O\n0.295676 0.701723 0.553006 O\n0.307516 0.709077 0.943476 O\n0.692378 0.290866 0.056523 O\n0.704445 0.298312 0.447035 O\n0.795431 0.798343 0.053056 O\n0.807708 0.790806 0.443458 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Cd",
"Fe",
"O"
],
"chemical_system": "Cd-Fe-O",
"density": 6.323486941800345,
"density_atomic": 0.08804667948808292,
"volume": 227.15223465874132,
"volume_molar": 6.839713655317455,
"formula_full": "Cd4 Fe4 O12",
"formula_reduced": "CdFeO3",
"formula_anonymous": "ABC3",
"energy": -123.26783327,
"energy_per_atom": -6.1633916635,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.99983327,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9991184,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.905000Z",
"spacegroup": 14
},
{
"id": "mp-1221133",
"created_at": "2022-09-04T14:39:19.074854Z",
"structure_string": "Na1 Ca3 Al1 Fe3 Si8 O24\n1.0\n8.982646 0.000000 0.000000\n0.000000 5.338919 0.000000\n0.000000 2.568489 9.472977\nNa Ca Al Fe Si O\n1 3 1 3 8 24\ndirect\n0.301450 0.000000 0.000000 Na\n0.796601 0.500000 0.500000 Ca\n0.201687 0.000000 0.500000 Ca\n0.699389 0.500000 0.000000 Ca\n0.101878 0.500000 0.000000 Al\n0.404301 0.500000 0.500000 Fe\n0.909809 0.000000 0.000000 Fe\n0.591869 0.000000 0.500000 Fe\n0.094045 0.691613 0.282230 Si\n0.587889 0.193520 0.791007 Si\n0.094045 0.308387 0.717770 Si\n0.587889 0.806480 0.208993 Si\n0.912452 0.800012 0.716094 Si\n0.401595 0.306759 0.205369 Si\n0.912452 0.199988 0.283906 Si\n0.401595 0.693241 0.794631 Si\n0.250095 0.716364 0.356400 O\n0.747180 0.205823 0.864636 O\n0.250095 0.283636 0.643600 O\n0.747180 0.794177 0.135364 O\n0.752456 0.786831 0.645225 O\n0.242434 0.308987 0.128689 O\n0.752456 0.213169 0.354775 O\n0.242434 0.691013 0.871311 O\n0.019079 0.396712 0.355001 O\n0.513690 0.897653 0.852827 O\n0.019079 0.603288 0.644999 O\n0.513690 0.102347 0.147173 O\n0.983948 0.099105 0.658729 O\n0.483765 0.596701 0.146862 O\n0.983948 0.900895 0.341271 O\n0.483765 0.403299 0.853138 O\n0.086928 0.749927 0.110831 O\n0.588405 0.282206 0.619519 O\n0.086928 0.250073 0.889169 O\n0.588405 0.717794 0.380481 O\n0.929090 0.701318 0.887454 O\n0.403459 0.216569 0.376890 O\n0.929090 0.298682 0.112546 O\n0.403459 0.783431 0.623110 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Al",
"Fe",
"Si",
"O"
],
"chemical_system": "Al-Ca-Fe-Na-O-Si",
"density": 3.4592685311450055,
"density_atomic": 0.08804726939115792,
"volume": 454.3014255478656,
"volume_molar": 6.839667830294767,
"formula_full": "Na1 Ca3 Al1 Fe3 Si8 O24",
"formula_reduced": "NaCa3AlFe3(SiO3)8",
"formula_anonymous": "ABC3D3E8F24",
"energy": -320.41215593000004,
"energy_per_atom": -8.010303898250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -297.15615593,
"band_gap": 3.3489000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0001113,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.842000Z",
"spacegroup": 3
},
{
"id": "mp-25410",
"created_at": "2022-09-04T14:41:29.264355Z",
"structure_string": "Li2 Mn2 P2 O8 F2\n1.0\n4.989847 0.030638 -1.382744\n-1.281654 4.863778 -1.745488\n0.128783 0.128450 7.384760\nLi Mn P O F\n2 2 2 8 2\ndirect\n0.911001 0.564334 0.187424 Li\n0.088999 0.435666 0.812576 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.451075 0.118433 0.766499 P\n0.548925 0.881567 0.233501 P\n0.706945 0.835081 0.076064 O\n0.638931 0.680556 0.337143 O\n0.361069 0.319444 0.662857 O\n0.629797 0.176400 0.379959 O\n0.293055 0.164919 0.923936 O\n0.370203 0.823600 0.620041 O\n0.232708 0.782547 0.117310 O\n0.767292 0.217453 0.882690 O\n0.118140 0.339982 0.268398 F\n0.881860 0.660018 0.731602 F\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O-P",
"density": 3.2137756947717886,
"density_atomic": 0.08804749757321143,
"volume": 181.72009927591654,
"volume_molar": 6.8396501047546465,
"formula_full": "Li2 Mn2 P2 O8 F2",
"formula_reduced": "LiMnPO4F",
"formula_anonymous": "ABCDE4",
"energy": -118.41380918,
"energy_per_atom": -7.40086307375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.65780918,
"band_gap": 0.8695000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9998935,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.435000Z",
"spacegroup": 2
},
{
"id": "mp-753003",
"created_at": "2022-09-04T14:46:32.312256Z",
"structure_string": "Fe8 O10 F6\n1.0\n4.745911 0.000000 0.000000\n-0.317112 7.690674 0.000000\n-0.338509 -1.859489 7.468060\nFe O F\n8 10 6\ndirect\n0.536122 0.862629 0.612424 Fe\n0.445375 0.640314 0.879501 Fe\n0.516309 0.343859 0.105771 Fe\n0.498269 0.133096 0.383226 Fe\n0.024201 0.758316 0.257836 Fe\n0.983709 0.511999 0.498037 Fe\n0.991703 0.253982 0.764956 Fe\n0.996825 0.993496 0.997557 Fe\n0.816938 0.721418 0.459078 O\n0.815836 0.211210 0.973612 O\n0.694495 0.845386 0.842280 O\n0.690943 0.343074 0.350844 O\n0.696103 0.102355 0.597090 O\n0.318553 0.912095 0.407814 O\n0.304722 0.656547 0.642329 O\n0.298935 0.143618 0.162973 O\n0.308457 0.402731 0.902176 O\n0.177677 0.781678 0.032965 O\n0.808196 0.476067 0.724664 F\n0.796421 0.968444 0.223613 F\n0.698614 0.597051 0.096851 F\n0.199200 0.029823 0.778483 F\n0.196992 0.524187 0.271377 F\n0.185408 0.286626 0.534544 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.390748839040923,
"density_atomic": 0.08804799101128705,
"volume": 272.5786213216766,
"volume_molar": 6.839611774024474,
"formula_full": "Fe8 O10 F6",
"formula_reduced": "Fe4O5F3",
"formula_anonymous": "A3B4C5",
"energy": -159.06706809,
"energy_per_atom": -6.62779450375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.37706809,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9062762,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.252000Z",
"spacegroup": 1
},
{
"id": "mp-1228918",
"created_at": "2022-09-04T14:40:05.529717Z",
"structure_string": "Al1 Ga1 Ni6\n1.0\n3.569267 0.000000 0.000000\n0.000000 3.569267 0.000000\n0.000000 0.000000 7.131995\nAl Ga Ni\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Ga\n0.500000 0.500000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.249405 Ni\n0.500000 0.000000 0.750595 Ni\n0.000000 0.500000 0.249405 Ni\n0.000000 0.500000 0.750595 Ni\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Al",
"Ga",
"Ni"
],
"chemical_system": "Al-Ga-Ni",
"density": 8.203433794651996,
"density_atomic": 0.08804828142361416,
"volume": 90.85924075577056,
"volume_molar": 6.839589214724738,
"formula_full": "Al1 Ga1 Ni6",
"formula_reduced": "AlGaNi6",
"formula_anonymous": "ABC6",
"energy": -44.35635102,
"energy_per_atom": -5.5445438775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.35635102,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.4995944,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.799000Z",
"spacegroup": 123
},
{
"id": "mp-757321",
"created_at": "2022-09-04T14:47:29.958510Z",
"structure_string": "Li12 V8 P12 O48\n1.0\n8.791021 0.000000 0.000000\n0.000000 8.561038 0.000000\n0.000000 8.426700 12.072622\nLi V P O\n12 8 12 48\ndirect\n0.913022 0.388848 0.690570 Li\n0.487895 0.719493 0.346413 Li\n0.220404 0.001901 0.177967 Li\n0.720404 0.998099 0.322033 Li\n0.413022 0.611152 0.809430 Li\n0.987895 0.280507 0.153587 Li\n0.012105 0.719493 0.846413 Li\n0.586978 0.388848 0.190570 Li\n0.279596 0.001901 0.677967 Li\n0.779596 0.998099 0.822033 Li\n0.512105 0.280507 0.653587 Li\n0.086978 0.611152 0.309430 Li\n0.971969 0.350181 0.894772 V\n0.471969 0.649819 0.605228 V\n0.034166 0.864343 0.391382 V\n0.534166 0.135657 0.108618 V\n0.465834 0.864343 0.891382 V\n0.965834 0.135657 0.608618 V\n0.528031 0.350181 0.394772 V\n0.028031 0.649819 0.105228 V\n0.751198 0.548263 0.490749 P\n0.617424 0.265483 0.848129 P\n0.889348 0.967496 0.146906 P\n0.117424 0.734517 0.651871 P\n0.389348 0.032504 0.353094 P\n0.251198 0.451737 0.009251 P\n0.748802 0.548263 0.990749 P\n0.610652 0.967496 0.646906 P\n0.882576 0.265483 0.348129 P\n0.110652 0.032504 0.853094 P\n0.382576 0.734517 0.151871 P\n0.248802 0.451737 0.509251 P\n0.127987 0.606532 0.444908 O\n0.110081 0.155017 0.897818 O\n0.333692 0.455686 0.600183 O\n0.421686 0.869251 0.189034 O\n0.639548 0.515412 0.582155 O\n0.793923 0.291450 0.830964 O\n0.579303 0.167674 0.970200 O\n0.006163 0.882486 0.245454 O\n0.730922 0.984317 0.187012 O\n0.822889 0.750719 0.433587 O\n0.528977 0.454917 0.775432 O\n0.028977 0.545083 0.724568 O\n0.949702 0.174620 0.061259 O\n0.449702 0.825380 0.438741 O\n0.322889 0.249281 0.066413 O\n0.230922 0.015683 0.312988 O\n0.079303 0.832326 0.529800 O\n0.506163 0.117514 0.254546 O\n0.293923 0.708550 0.669036 O\n0.139548 0.484588 0.917845 O\n0.833692 0.544314 0.899817 O\n0.610081 0.844983 0.602182 O\n0.921686 0.130749 0.310966 O\n0.627987 0.393468 0.055092 O\n0.372013 0.606532 0.944908 O\n0.078314 0.869251 0.689034 O\n0.389919 0.155017 0.397817 O\n0.166308 0.455686 0.100183 O\n0.860452 0.515412 0.082155 O\n0.706077 0.291450 0.330964 O\n0.493837 0.882486 0.745454 O\n0.920697 0.167674 0.470200 O\n0.769078 0.984317 0.687012 O\n0.677111 0.750719 0.933587 O\n0.550298 0.174620 0.561259 O\n0.050298 0.825380 0.938741 O\n0.971023 0.454917 0.275432 O\n0.471023 0.545083 0.224568 O\n0.177111 0.249281 0.566413 O\n0.269078 0.015683 0.812988 O\n0.993837 0.117514 0.754546 O\n0.420697 0.832326 0.029800 O\n0.206077 0.708550 0.169036 O\n0.360452 0.484588 0.417845 O\n0.578314 0.130749 0.810966 O\n0.666308 0.544314 0.399817 O\n0.889919 0.844983 0.102182 O\n0.872013 0.393468 0.555092 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.979870013821963,
"density_atomic": 0.08804863789730168,
"volume": 908.588729030772,
"volume_molar": 6.839561523966009,
"formula_full": "Li12 V8 P12 O48",
"formula_reduced": "Li3V2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -616.03106341,
"energy_per_atom": -7.700388292625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -569.45506341,
"band_gap": 2.0794,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0001135,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.909000Z",
"spacegroup": 14
},
{
"id": "mp-25955",
"created_at": "2022-09-04T14:39:24.632984Z",
"structure_string": "Li4 Mn4 P8 O28\n1.0\n8.465042 0.000000 0.000000\n0.000000 6.631988 0.000000\n0.000000 1.933932 8.901328\nLi Mn P O\n4 4 8 28\ndirect\n0.081731 0.775899 0.757569 Li\n0.418269 0.775899 0.757569 Li\n0.581731 0.224101 0.242431 Li\n0.918269 0.224101 0.242431 Li\n0.566408 0.252101 0.750914 Mn\n0.933592 0.252101 0.750914 Mn\n0.066408 0.747899 0.249086 Mn\n0.433592 0.747899 0.249086 Mn\n0.250000 0.498555 0.053034 P\n0.750000 0.935339 0.028643 P\n0.750000 0.581540 0.466847 P\n0.250000 0.995416 0.446944 P\n0.750000 0.501445 0.946966 P\n0.250000 0.064661 0.971357 P\n0.750000 0.004584 0.553056 P\n0.250000 0.418460 0.533153 P\n0.099983 0.410483 0.626007 O\n0.096001 0.518882 0.144427 O\n0.250000 0.255550 0.053729 O\n0.250000 0.879174 0.113952 O\n0.596001 0.481118 0.855573 O\n0.903999 0.481118 0.855573 O\n0.750000 0.744450 0.946271 O\n0.750000 0.120826 0.886048 O\n0.100464 0.059389 0.882160 O\n0.399536 0.059389 0.882160 O\n0.250000 0.623623 0.894714 O\n0.403999 0.518882 0.144427 O\n0.400017 0.410483 0.626007 O\n0.750000 0.390870 0.597251 O\n0.595611 0.026277 0.643938 O\n0.904389 0.026277 0.643938 O\n0.250000 0.878312 0.607401 O\n0.750000 0.761786 0.559529 O\n0.899536 0.940611 0.117840 O\n0.750000 0.121688 0.392599 O\n0.095611 0.973723 0.356062 O\n0.404389 0.973723 0.356062 O\n0.250000 0.609130 0.402749 O\n0.599983 0.589517 0.373993 O\n0.900017 0.589517 0.373993 O\n0.750000 0.376377 0.105286 O\n0.600464 0.940611 0.117840 O\n0.250000 0.238214 0.440471 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.1344867133832675,
"density_atomic": 0.08804912067249131,
"volume": 499.7210609707619,
"volume_molar": 6.839524022505615,
"formula_full": "Li4 Mn4 P8 O28",
"formula_reduced": "LiMnP2O7",
"formula_anonymous": "ABC2D7",
"energy": -337.48795324,
"energy_per_atom": -7.670180755454546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -311.57995324,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0016661,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.485000Z",
"spacegroup": 11
},
{
"id": "mp-1076217",
"created_at": "2022-09-04T14:40:53.524161Z",
"structure_string": "Sr3 Ca5 Ti1 Mn7 O24\n1.0\n5.437361 5.435917 0.000000\n-5.437361 5.435917 0.000000\n0.000000 0.001466 7.684948\nSr Ca Ti Mn O\n3 5 1 7 24\ndirect\n0.248307 0.751903 0.751897 Sr\n0.751703 0.751703 0.751944 Sr\n0.751903 0.248307 0.751897 Sr\n0.247095 0.752730 0.247347 Ca\n0.752809 0.752809 0.247326 Ca\n0.247441 0.247441 0.752855 Ca\n0.247210 0.247210 0.246987 Ca\n0.752730 0.247095 0.247347 Ca\n0.498472 0.498472 0.495362 Ti\n0.000639 0.499317 0.001674 Mn\n0.499193 0.499193 0.000994 Mn\n0.000378 0.499124 0.497575 Mn\n0.000574 0.000574 0.001836 Mn\n0.499317 0.000639 0.001674 Mn\n0.000551 0.000551 0.498037 Mn\n0.499124 0.000378 0.497575 Mn\n0.000645 0.750059 0.008066 O\n0.499423 0.749991 0.008306 O\n0.000536 0.750030 0.491950 O\n0.499137 0.753258 0.494399 O\n0.003659 0.249911 0.004925 O\n0.496267 0.250012 0.004935 O\n0.003919 0.250042 0.495144 O\n0.497753 0.246733 0.495984 O\n0.003949 0.496197 0.750125 O\n0.497503 0.497503 0.753341 O\n0.000529 0.499446 0.250058 O\n0.499108 0.499108 0.246577 O\n0.003808 0.003808 0.750082 O\n0.496197 0.003949 0.750125 O\n0.000644 0.000644 0.249892 O\n0.499446 0.000529 0.250058 O\n0.250012 0.496267 0.004935 O\n0.749991 0.499423 0.008306 O\n0.246733 0.497753 0.495984 O\n0.753258 0.499137 0.494399 O\n0.249911 0.003659 0.004925 O\n0.750059 0.000645 0.008066 O\n0.250042 0.003919 0.495144 O\n0.750030 0.000536 0.491950 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.6775108571411,
"density_atomic": 0.08804973995282657,
"volume": 454.2886784382368,
"volume_molar": 6.839475918073598,
"formula_full": "Sr3 Ca5 Ti1 Mn7 O24",
"formula_reduced": "Sr3Ca5TiMn7O24",
"formula_anonymous": "AB3C5D7E24",
"energy": -308.74623102,
"energy_per_atom": -7.718655775499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -280.58223102,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.5339376,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.259000Z",
"spacegroup": 8
},
{
"id": "mp-1301584",
"created_at": "2022-09-04T14:45:29.744679Z",
"structure_string": "Li2 V10 O14 F2\n1.0\n4.291224 -0.050885 -4.259723\n8.594491 4.279474 4.319773\n0.045125 -4.301311 4.253912\nLi V O F\n2 10 14 2\ndirect\n0.764862 0.381024 0.865031 Li\n0.763507 0.878391 0.362683 Li\n0.993112 0.996593 0.011100 V\n0.373391 0.689701 0.929036 V\n0.385130 0.187374 0.433075 V\n0.371708 0.183286 0.947371 V\n0.869672 0.184601 0.452060 V\n0.994910 0.493933 0.504547 V\n0.368609 0.683027 0.438472 V\n0.867505 0.684092 0.940904 V\n0.364303 0.939475 0.693474 V\n0.371587 0.437565 0.198555 V\n0.124922 0.065969 0.813580 O\n0.120524 0.562057 0.298072 O\n0.160880 0.813003 0.587583 O\n0.162813 0.313507 0.069026 O\n0.620506 0.580190 0.816867 O\n0.627901 0.077213 0.295024 O\n0.615334 0.811323 0.025664 O\n0.620861 0.313492 0.536875 O\n0.132619 0.063320 0.339397 O\n0.124236 0.566740 0.828892 O\n0.599877 0.063471 0.805409 O\n0.600588 0.563110 0.286971 O\n0.133266 0.296432 0.573816 O\n0.123811 0.799421 0.054607 O\n0.619367 0.811572 0.567791 F\n0.624203 0.310110 0.074117 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 4.100643066314833,
"density_atomic": 0.08805081409331496,
"volume": 317.9981955683682,
"volume_molar": 6.839392482638291,
"formula_full": "Li2 V10 O14 F2",
"formula_reduced": "LiV5O7F",
"formula_anonymous": "ABC5D7",
"energy": -237.91240592,
"energy_per_atom": -8.49687164,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -210.37040592,
"band_gap": 0.0018000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.9999346,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.493000Z",
"spacegroup": 1
},
{
"id": "mp-743867",
"created_at": "2022-09-04T14:40:38.143559Z",
"structure_string": "Ti2 Mn2 O6\n1.0\n3.271871 0.000000 0.000000\n-0.239231 5.952229 0.000000\n-1.629984 -1.201934 5.831567\nTi Mn O\n2 2 6\ndirect\n0.877921 0.573433 0.742940 Ti\n0.122079 0.426567 0.257060 Ti\n0.639148 0.886198 0.219532 Mn\n0.360852 0.113802 0.780468 Mn\n0.417857 0.781538 0.793108 O\n0.277163 0.367020 0.577317 O\n0.065623 0.691067 0.102912 O\n0.582143 0.218462 0.206892 O\n0.722837 0.632980 0.422683 O\n0.934377 0.308933 0.897088 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ti",
"Mn",
"O"
],
"chemical_system": "Mn-O-Ti",
"density": 4.409899644458129,
"density_atomic": 0.08805193948438692,
"volume": 113.56933258435684,
"volume_molar": 6.839305068422515,
"formula_full": "Ti2 Mn2 O6",
"formula_reduced": "TiMnO3",
"formula_anonymous": "ABC3",
"energy": -91.34469726,
"energy_per_atom": -9.134469726,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.88669726,
"band_gap": 0.96,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0003022,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.110000Z",
"spacegroup": 2
},
{
"id": "mp-1203272",
"created_at": "2022-09-04T14:43:12.972606Z",
"structure_string": "H26 C4 Cl6 O16\n1.0\n8.687957 0.000000 0.000000\n2.493126 8.426632 0.000000\n4.267874 -1.036330 8.066628\nH C Cl O\n26 4 6 16\ndirect\n0.005454 0.539705 0.813766 H\n0.994546 0.460295 0.186234 H\n0.858030 0.472387 0.726432 H\n0.141970 0.527613 0.273568 H\n0.007399 0.318628 0.741118 H\n0.992601 0.681372 0.258882 H\n0.167547 0.614757 0.826874 H\n0.832453 0.385243 0.173126 H\n0.970784 0.745043 0.857083 H\n0.029216 0.254957 0.142917 H\n0.782572 0.969967 0.958091 H\n0.217428 0.030033 0.041909 H\n0.804251 0.910369 0.780601 H\n0.195749 0.089631 0.219399 H\n0.773591 0.884910 0.537536 H\n0.226409 0.115090 0.462464 H\n0.705925 0.759912 0.661988 H\n0.294075 0.240088 0.338012 H\n0.456634 0.951906 0.771859 H\n0.543366 0.048094 0.228141 H\n0.336822 0.837605 0.818502 H\n0.663178 0.162395 0.181498 H\n0.188837 0.065698 0.746142 H\n0.811163 0.934302 0.253858 H\n0.013731 0.052526 0.745318 H\n0.986269 0.947474 0.254682 H\n0.555272 0.355415 0.707487 C\n0.444728 0.644585 0.292513 C\n0.526640 0.540769 0.731962 C\n0.473360 0.459231 0.268038 C\n0.782194 0.250059 0.557108 Cl\n0.217806 0.749941 0.442892 Cl\n0.511509 0.291279 0.905462 Cl\n0.488491 0.708721 0.094538 Cl\n0.401489 0.315286 0.648909 Cl\n0.598511 0.684714 0.351091 Cl\n0.367663 0.634230 0.778246 O\n0.632337 0.365770 0.221754 O\n0.665243 0.577971 0.709225 O\n0.334757 0.422029 0.290775 O\n0.970237 0.436714 0.738300 O\n0.029763 0.563286 0.261700 O\n0.032682 0.631215 0.871958 O\n0.967318 0.368785 0.128042 O\n0.872290 0.917058 0.841955 O\n0.127710 0.082942 0.158045 O\n0.711553 0.871744 0.656567 O\n0.288447 0.128256 0.343433 O\n0.327657 0.952536 0.835362 O\n0.672343 0.047464 0.164638 O\n0.101952 0.114506 0.703446 O\n0.898048 0.885494 0.296554 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"H",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-O",
"density": 1.5266916329920213,
"density_atomic": 0.0880520807363188,
"volume": 590.5595820696101,
"volume_molar": 6.839294096903777,
"formula_full": "H26 C4 Cl6 O16",
"formula_reduced": "H13C2Cl3O8",
"formula_anonymous": "A2B3C8D13",
"energy": -276.56631816,
"energy_per_atom": -5.318583041538461,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -261.89031816,
"band_gap": 4.5239,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0411073,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:08.349000Z",
"spacegroup": 2
}
]
}