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_uncorrected&page=10261",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_uncorrected&page=10259",
"results": [
{
"id": "mp-1177647",
"created_at": "2022-09-04T14:39:11.450401Z",
"structure_string": "Li9 Ni21 O36\n1.0\n4.975771 0.000000 0.000000\n-2.469890 4.324562 0.000000\n-0.030784 -0.115391 28.648463\nLi Ni O\n9 21 36\ndirect\n0.833417 0.668014 0.001518 Li\n0.840295 0.660232 0.498921 Li\n0.832986 0.334913 0.334533 Li\n0.833189 0.326391 0.832216 Li\n0.829148 0.994951 0.165834 Li\n0.166000 0.997411 0.083629 Li\n0.162990 0.666857 0.667902 Li\n0.166887 0.666687 0.416669 Li\n0.161824 0.322838 0.749975 Li\n0.841333 0.674920 0.750299 Ni\n0.833034 0.668684 0.249880 Ni\n0.842273 0.336928 0.083068 Ni\n0.829294 0.327117 0.583492 Ni\n0.843694 0.004710 0.416662 Ni\n0.833109 0.000423 0.916628 Ni\n0.490534 0.328121 0.916691 Ni\n0.492789 0.329913 0.416689 Ni\n0.487518 0.331308 0.668677 Ni\n0.493524 0.323850 0.164853 Ni\n0.490594 0.995494 0.250027 Ni\n0.501052 0.998866 0.750252 Ni\n0.491691 0.002962 0.001620 Ni\n0.491870 0.993227 0.498009 Ni\n0.496965 0.665712 0.583176 Ni\n0.490336 0.661271 0.083005 Ni\n0.492857 0.671711 0.335104 Ni\n0.162512 0.003894 0.583259 Ni\n0.495342 0.656970 0.831775 Ni\n0.162269 0.664538 0.916533 Ni\n0.162379 0.332407 0.249973 Ni\n0.803677 0.631552 0.620146 O\n0.797103 0.634707 0.119442 O\n0.804859 0.632000 0.879549 O\n0.797392 0.660692 0.380230 O\n0.795352 0.330866 0.954903 O\n0.797778 0.300930 0.453221 O\n0.800117 0.298586 0.212520 O\n0.807478 0.344909 0.713622 O\n0.538136 0.342919 0.045394 O\n0.541249 0.361776 0.787616 O\n0.530083 0.328182 0.543614 O\n0.515107 0.370848 0.288586 O\n0.798536 0.001077 0.288087 O\n0.802982 0.973694 0.787199 O\n0.817968 0.987763 0.548522 O\n0.795908 0.992401 0.046681 O\n0.538977 0.013914 0.379229 O\n0.541168 0.029036 0.121025 O\n0.520648 0.983355 0.877138 O\n0.460863 0.002468 0.622766 O\n0.168301 0.991166 0.952100 O\n0.176266 0.014811 0.452658 O\n0.527805 0.675309 0.712859 O\n0.169120 0.012746 0.214377 O\n0.543094 0.693848 0.454651 O\n0.514606 0.647787 0.210323 O\n0.183648 0.984854 0.713546 O\n0.506314 0.698958 0.955326 O\n0.171653 0.659500 0.285605 O\n0.179665 0.685595 0.785974 O\n0.188475 0.697496 0.545769 O\n0.173076 0.660832 0.047047 O\n0.177685 0.346657 0.618839 O\n0.175445 0.346531 0.119032 O\n0.173744 0.348125 0.880705 O\n0.175823 0.329475 0.380531 O\n",
"nsites": 66,
"nelements": 3,
"elements": [
"Li",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O",
"density": 5.039890355013836,
"density_atomic": 0.10706316952977396,
"volume": 616.4584916538043,
"volume_molar": 5.624848196115902,
"formula_full": "Li9 Ni21 O36",
"formula_reduced": "Li3Ni7O12",
"formula_anonymous": "A3B7C12",
"energy": -397.29482698,
"energy_per_atom": -6.01961859060606,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.20182698,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.9966515,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.593000Z",
"spacegroup": 1
},
{
"id": "mp-769520",
"created_at": "2022-09-04T14:39:38.940888Z",
"structure_string": "Na6 Mn4 P4 C4 O28\n1.0\n8.421091 0.000000 0.000000\n-1.959695 8.194009 0.000000\n-0.338636 -0.101553 9.009818\nNa Mn P C O\n6 4 4 4 28\ndirect\n0.347773 0.385277 0.755110 Na\n0.628543 0.116468 0.758886 Na\n0.875009 0.871512 0.764433 Na\n0.652227 0.614723 0.244890 Na\n0.371457 0.883532 0.241114 Na\n0.124991 0.128488 0.235567 Na\n0.268522 0.010770 0.656142 Mn\n0.770750 0.515544 0.648510 Mn\n0.229250 0.484456 0.351490 Mn\n0.731478 0.989230 0.343858 Mn\n0.493614 0.728977 0.569996 P\n0.978502 0.238361 0.574413 P\n0.506386 0.271023 0.430004 P\n0.021498 0.761639 0.425587 P\n0.738360 0.489377 0.917522 C\n0.242046 0.990870 0.924121 C\n0.261640 0.510623 0.082478 C\n0.757954 0.009130 0.075879 C\n0.281781 0.524017 0.948495 O\n0.771154 0.013551 0.938521 O\n0.357288 0.097534 0.856875 O\n0.852822 0.597558 0.853434 O\n0.643430 0.393679 0.814222 O\n0.145398 0.893249 0.828322 O\n0.626554 0.667744 0.665077 O\n0.102846 0.182886 0.678394 O\n0.444264 0.858618 0.665084 O\n0.904573 0.360084 0.663372 O\n0.346898 0.579697 0.533852 O\n0.437714 0.201271 0.580218 O\n0.944575 0.688795 0.571352 O\n0.835753 0.086410 0.532324 O\n0.653102 0.420303 0.466148 O\n0.562286 0.798729 0.419782 O\n0.055425 0.311205 0.428648 O\n0.164247 0.913590 0.467676 O\n0.555736 0.141382 0.334916 O\n0.373446 0.332256 0.334923 O\n0.095427 0.639916 0.336628 O\n0.897154 0.817114 0.321606 O\n0.356570 0.606321 0.185778 O\n0.854602 0.106751 0.171678 O\n0.642712 0.902466 0.143125 O\n0.147178 0.402442 0.146566 O\n0.718219 0.475983 0.051505 O\n0.228846 0.986449 0.061479 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Na",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.6111675292705057,
"density_atomic": 0.07399067960865746,
"volume": 621.6999254946384,
"volume_molar": 8.139053177848316,
"formula_full": "Na6 Mn4 P4 C4 O28",
"formula_reduced": "Na3Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E14",
"energy": -345.12058205,
"energy_per_atom": -7.502621348913044,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.21258205,
"band_gap": 0.8269,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 14.0024641,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.108000Z",
"spacegroup": 2
},
{
"id": "mp-705356",
"created_at": "2022-09-04T14:39:14.689374Z",
"structure_string": "Li4 Fe2 P10 O30\n1.0\n13.468809 0.000000 0.000000\n0.000000 5.156850 0.000000\n0.000000 1.821922 8.668142\nLi Fe P O\n4 2 10 30\ndirect\n0.616008 0.940791 0.097007 Li\n0.383992 0.059209 0.902993 Li\n0.116008 0.059209 0.902993 Li\n0.883992 0.940791 0.097007 Li\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.858638 0.998904 0.516600 P\n0.923248 0.658675 0.815897 P\n0.358638 0.001096 0.483400 P\n0.423248 0.341325 0.184103 P\n0.576752 0.658675 0.815897 P\n0.750000 0.454917 0.013570 P\n0.076752 0.341325 0.184103 P\n0.141362 0.001096 0.483400 P\n0.250000 0.545083 0.986430 P\n0.641362 0.998904 0.516600 P\n0.426875 0.149981 0.571680 O\n0.250000 0.808549 0.877560 O\n0.372767 0.707539 0.498182 O\n0.032008 0.190241 0.074453 O\n0.145577 0.138857 0.305361 O\n0.750000 0.191451 0.122440 O\n0.127233 0.707539 0.498182 O\n0.009398 0.487374 0.275306 O\n0.854423 0.861143 0.694639 O\n0.750000 0.944960 0.458889 O\n0.490602 0.487374 0.275306 O\n0.250000 0.287319 0.933944 O\n0.467992 0.190241 0.074453 O\n0.343141 0.555554 0.103882 O\n0.926875 0.850019 0.428320 O\n0.073125 0.149981 0.571680 O\n0.532008 0.809759 0.925547 O\n0.354423 0.138857 0.305361 O\n0.509398 0.512626 0.724694 O\n0.156859 0.555554 0.103882 O\n0.656859 0.444446 0.896118 O\n0.967992 0.809759 0.925547 O\n0.645577 0.861143 0.694639 O\n0.750000 0.712681 0.066056 O\n0.990602 0.512626 0.724694 O\n0.843141 0.444446 0.896118 O\n0.250000 0.055040 0.541111 O\n0.573125 0.850019 0.428320 O\n0.627233 0.292461 0.501818 O\n0.872767 0.292461 0.501818 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.5627500947178437,
"density_atomic": 0.0764043562910954,
"volume": 602.0599116723545,
"volume_molar": 7.881933769661056,
"formula_full": "Li4 Fe2 P10 O30",
"formula_reduced": "Li2Fe(PO3)5",
"formula_anonymous": "AB2C5D15",
"energy": -344.33573064,
"energy_per_atom": -7.4855593617391305,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.21373064,
"band_gap": 2.137,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 9.9982151,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.527000Z",
"spacegroup": 11
},
{
"id": "mp-1176372",
"created_at": "2022-09-04T14:43:12.186701Z",
"structure_string": "Na6 Mn4 P4 C4 O28\n1.0\n8.319638 0.000000 0.000000\n-1.937546 8.229675 0.000000\n-2.913697 -4.022892 9.008196\nNa Mn P C O\n6 4 4 4 28\ndirect\n0.765358 0.767924 0.766529 Na\n0.270922 0.231745 0.750738 Na\n0.995867 0.508302 0.762878 Na\n0.004133 0.491698 0.237122 Na\n0.729078 0.768255 0.249262 Na\n0.234642 0.232076 0.233471 Na\n0.798077 0.061149 0.652455 Mn\n0.307888 0.561607 0.650549 Mn\n0.692112 0.438393 0.349451 Mn\n0.201923 0.938851 0.347545 Mn\n0.055326 0.800064 0.571969 P\n0.552381 0.314423 0.575496 P\n0.447619 0.685577 0.424504 P\n0.944674 0.199936 0.428031 P\n0.972677 0.218861 0.920646 C\n0.467182 0.722008 0.920239 C\n0.532818 0.277992 0.079761 C\n0.027323 0.781139 0.079354 C\n0.942058 0.702196 0.942118 O\n0.448448 0.203151 0.944795 O\n0.317781 0.579675 0.851969 O\n0.825259 0.078805 0.856306 O\n0.019407 0.266881 0.822134 O\n0.512339 0.768791 0.820254 O\n0.155946 0.706808 0.658611 O\n0.976665 0.903596 0.672342 O\n0.668179 0.248075 0.673634 O\n0.468157 0.423900 0.673173 O\n0.593912 0.831913 0.570357 O\n0.679902 0.448845 0.538423 O\n0.181352 0.928776 0.532925 O\n0.093662 0.343848 0.579179 O\n0.906338 0.656152 0.420821 O\n0.320098 0.551155 0.461577 O\n0.818648 0.071224 0.467075 O\n0.406088 0.168087 0.429643 O\n0.331821 0.751925 0.326366 O\n0.531843 0.576100 0.326827 O\n0.844054 0.293192 0.341389 O\n0.023335 0.096404 0.327658 O\n0.487661 0.231209 0.179746 O\n0.980593 0.733119 0.177866 O\n0.682219 0.420325 0.148031 O\n0.174741 0.921195 0.143694 O\n0.057942 0.297804 0.057882 O\n0.551552 0.796849 0.055205 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Na",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.6320286373684953,
"density_atomic": 0.0745818050528342,
"volume": 616.7724147654153,
"volume_molar": 8.074544127396594,
"formula_full": "Na6 Mn4 P4 C4 O28",
"formula_reduced": "Na3Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E14",
"energy": -345.12317166,
"energy_per_atom": -7.502677644782609,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.21517166,
"band_gap": 1.1916000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0024763,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.683000Z",
"spacegroup": 2
},
{
"id": "mp-1213742",
"created_at": "2022-09-04T14:48:20.605109Z",
"structure_string": "Cs8 Sb8 S4 O20 F24\n1.0\n9.179296 0.000000 0.000000\n0.000000 9.179296 0.000000\n0.000000 0.000000 14.862198\nCs Sb S O F\n8 8 4 20 24\ndirect\n0.160082 0.316393 0.372206 Cs\n0.839918 0.683607 0.872206 Cs\n0.183607 0.660082 0.622206 Cs\n0.339918 0.816393 0.877794 Cs\n0.816393 0.339918 0.122206 Cs\n0.660082 0.183607 0.377794 Cs\n0.316393 0.160082 0.627794 Cs\n0.683607 0.839918 0.127794 Cs\n0.365633 0.168452 0.123845 Sb\n0.634367 0.831548 0.623845 Sb\n0.331548 0.865633 0.373845 Sb\n0.134367 0.668452 0.126155 Sb\n0.668452 0.134367 0.873845 Sb\n0.865633 0.331548 0.626155 Sb\n0.168452 0.365633 0.876155 Sb\n0.831548 0.634367 0.376155 Sb\n0.041295 0.041295 0.000000 S\n0.958705 0.958705 0.500000 S\n0.458705 0.541295 0.250000 S\n0.541295 0.458705 0.750000 S\n0.572026 0.572026 0.000000 O\n0.427974 0.427974 0.500000 O\n0.927974 0.072026 0.250000 O\n0.072026 0.927974 0.750000 O\n0.101658 0.117420 0.081981 O\n0.898342 0.882580 0.581981 O\n0.382580 0.601658 0.331981 O\n0.398342 0.617420 0.168019 O\n0.617420 0.398342 0.831981 O\n0.601658 0.382580 0.668019 O\n0.117420 0.101658 0.918019 O\n0.882580 0.898342 0.418019 O\n0.429965 0.382322 0.246181 O\n0.570035 0.617678 0.746181 O\n0.117678 0.929965 0.496181 O\n0.070035 0.882322 0.003819 O\n0.882322 0.070035 0.996181 O\n0.929965 0.117678 0.503819 O\n0.382322 0.429965 0.753819 O\n0.617678 0.570035 0.253819 O\n0.114837 0.469561 0.174711 F\n0.885163 0.530439 0.674711 F\n0.030439 0.614837 0.424711 F\n0.385163 0.969561 0.075289 F\n0.969561 0.385163 0.924711 F\n0.614837 0.030439 0.575289 F\n0.469561 0.114837 0.825289 F\n0.530439 0.885163 0.325289 F\n0.287540 0.088680 0.236572 F\n0.712460 0.911320 0.736572 F\n0.411320 0.787540 0.486572 F\n0.212460 0.588680 0.013428 F\n0.588680 0.212460 0.986572 F\n0.787540 0.411320 0.513428 F\n0.088680 0.287540 0.763428 F\n0.911320 0.712460 0.263428 F\n0.367762 0.064476 0.424507 F\n0.632238 0.935524 0.924507 F\n0.435524 0.867762 0.674507 F\n0.132238 0.564476 0.825493 F\n0.564476 0.132238 0.174507 F\n0.867762 0.435524 0.325493 F\n0.064476 0.367762 0.575493 F\n0.935524 0.632238 0.075493 F\n",
"nsites": 64,
"nelements": 5,
"elements": [
"Cs",
"Sb",
"S",
"O",
"F"
],
"chemical_system": "Cs-F-O-S-Sb",
"density": 3.900507107130448,
"density_atomic": 0.05110674035263624,
"volume": 1252.2810016526262,
"volume_molar": 11.78345697347798,
"formula_full": "Cs8 Sb8 S4 O20 F24",
"formula_reduced": "Cs2Sb2SO5F6",
"formula_anonymous": "AB2C2D5E6",
"energy": -344.05175005,
"energy_per_atom": -5.37580859453125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.22375005,
"band_gap": 0.3019,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.6529378,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:57.544000Z",
"spacegroup": 92
},
{
"id": "mp-997587",
"created_at": "2022-09-04T14:39:44.759412Z",
"structure_string": "La7 Sc1 Al8 O24\n1.0\n7.570756 0.000000 0.000000\n0.000000 7.570756 0.000000\n0.000000 0.000000 7.570756\nLa Sc Al O\n7 1 8 24\ndirect\n0.000000 0.000000 0.500000 La\n0.000000 0.500000 0.000000 La\n0.000000 0.500000 0.500000 La\n0.500000 0.000000 0.000000 La\n0.500000 0.000000 0.500000 La\n0.500000 0.500000 0.000000 La\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Sc\n0.751237 0.751237 0.751237 Al\n0.751237 0.751237 0.248763 Al\n0.751237 0.248763 0.751237 Al\n0.751237 0.248763 0.248763 Al\n0.248763 0.751237 0.751237 Al\n0.248763 0.751237 0.248763 Al\n0.248763 0.248763 0.751237 Al\n0.248763 0.248763 0.248763 Al\n0.752443 0.000000 0.752443 O\n0.752443 0.000000 0.247557 O\n0.750184 0.500000 0.750184 O\n0.750184 0.500000 0.249816 O\n0.247557 0.000000 0.752443 O\n0.247557 0.000000 0.247557 O\n0.249816 0.500000 0.750184 O\n0.249816 0.500000 0.249816 O\n0.752443 0.752443 0.000000 O\n0.750184 0.750184 0.500000 O\n0.752443 0.247557 0.000000 O\n0.750184 0.249816 0.500000 O\n0.247557 0.752443 0.000000 O\n0.249816 0.750184 0.500000 O\n0.247557 0.247557 0.000000 O\n0.249816 0.249816 0.500000 O\n0.000000 0.752443 0.752443 O\n0.000000 0.752443 0.247557 O\n0.000000 0.247557 0.752443 O\n0.000000 0.247557 0.247557 O\n0.500000 0.750184 0.750184 O\n0.500000 0.750184 0.249816 O\n0.500000 0.249816 0.750184 O\n0.500000 0.249816 0.249816 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"La",
"Sc",
"Al",
"O"
],
"chemical_system": "Al-La-O-Sc",
"density": 6.188378235635657,
"density_atomic": 0.09218117573723995,
"volume": 433.9280734932147,
"volume_molar": 6.53293984572941,
"formula_full": "La7 Sc1 Al8 O24",
"formula_reduced": "La7ScAl8O24",
"formula_anonymous": "AB7C8D24",
"energy": -335.72023374,
"energy_per_atom": -8.393005843500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.23223374,
"band_gap": 2.5344999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0023884,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.888000Z",
"spacegroup": 221
},
{
"id": "mp-769523",
"created_at": "2022-09-04T14:45:03.918611Z",
"structure_string": "Na6 Mn4 P4 C4 O28\n1.0\n8.384953 0.000000 0.000000\n-1.926682 8.207661 0.000000\n-3.194468 -3.759533 9.026126\nNa Mn P C O\n6 4 4 4 28\ndirect\n0.009196 0.973588 0.248041 Na\n0.486837 0.489331 0.231369 Na\n0.733879 0.246600 0.237652 Na\n0.266121 0.753400 0.762348 Na\n0.990804 0.026412 0.751959 Na\n0.513163 0.510669 0.768631 Na\n0.682936 0.941379 0.347777 Mn\n0.189501 0.444385 0.348463 Mn\n0.317064 0.058621 0.652223 Mn\n0.810499 0.555615 0.651537 Mn\n0.948721 0.690695 0.427351 P\n0.445435 0.208872 0.427915 P\n0.051279 0.309305 0.572649 P\n0.554565 0.791128 0.572085 P\n0.531216 0.781609 0.079000 C\n0.028377 0.278027 0.080189 C\n0.468784 0.218391 0.921000 C\n0.971623 0.721973 0.919811 C\n0.050805 0.809242 0.053575 O\n0.540116 0.297370 0.058512 O\n0.168320 0.424861 0.144325 O\n0.671970 0.930030 0.148086 O\n0.479495 0.730591 0.172646 O\n0.983823 0.235329 0.183511 O\n0.025842 0.573282 0.336384 O\n0.844685 0.768040 0.326406 O\n0.528972 0.111536 0.333841 O\n0.330280 0.287688 0.330000 O\n0.905469 0.163820 0.424980 O\n0.318485 0.084145 0.468900 O\n0.812293 0.565458 0.464062 O\n0.410426 0.643506 0.424438 O\n0.094531 0.836180 0.575020 O\n0.187707 0.434542 0.535938 O\n0.681515 0.915855 0.531100 O\n0.589574 0.356494 0.575562 O\n0.974158 0.426718 0.663616 O\n0.155315 0.231960 0.673594 O\n0.471028 0.888464 0.666159 O\n0.669720 0.712312 0.670000 O\n0.520505 0.269409 0.827354 O\n0.016177 0.764671 0.816489 O\n0.328030 0.069970 0.851914 O\n0.831680 0.575139 0.855675 O\n0.459884 0.702630 0.941488 O\n0.949195 0.190758 0.946425 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Na",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.6133291752032535,
"density_atomic": 0.07405193253473148,
"volume": 621.1856790965625,
"volume_molar": 8.132320864381933,
"formula_full": "Na6 Mn4 P4 C4 O28",
"formula_reduced": "Na3Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E14",
"energy": -345.14361256,
"energy_per_atom": -7.503122012173913,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.23561256,
"band_gap": 0.4896,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0023702,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.053000Z",
"spacegroup": 2
},
{
"id": "mp-759506",
"created_at": "2022-09-04T14:47:04.514954Z",
"structure_string": "Li4 V2 Cr2 P8 O28\n1.0\n4.866988 -8.216303 0.003581\n4.866415 8.215963 0.004479\n-2.265593 0.000442 6.642203\nLi V Cr P O\n4 2 2 8 28\ndirect\n0.156455 0.019700 0.677094 Li\n0.730509 0.093764 0.322475 Li\n0.230034 0.593410 0.322937 Li\n0.656325 0.519666 0.677296 Li\n0.858637 0.357796 0.729305 V\n0.892509 0.891632 0.270960 V\n0.392693 0.392388 0.272398 Cr\n0.357382 0.857053 0.727461 Cr\n0.110534 0.290406 0.521140 P\n0.750901 0.035666 0.914390 P\n0.253061 0.536210 0.914561 P\n0.459403 0.139842 0.477695 P\n0.609240 0.789755 0.522692 P\n0.712891 0.497399 0.086312 P\n0.215211 0.998594 0.084794 P\n0.960563 0.640331 0.478486 P\n0.074707 0.111649 0.481851 O\n0.359449 0.038653 0.606435 O\n0.582877 0.017554 0.916397 O\n0.084955 0.518879 0.919115 O\n0.221145 0.373243 0.753618 O\n0.376746 0.028644 0.246159 O\n0.232349 0.166270 0.082401 O\n0.212401 0.390680 0.393245 O\n0.452919 0.298905 0.491020 O\n0.138509 0.675170 0.518509 O\n0.638065 0.175806 0.517906 O\n0.863881 0.187215 0.851076 O\n0.365177 0.688729 0.853507 O\n0.218519 0.911851 0.883312 O\n0.716652 0.412757 0.884828 O\n0.338213 0.531507 0.116283 O\n0.837372 0.033580 0.115635 O\n0.062896 0.885654 0.147205 O\n0.561123 0.385305 0.147872 O\n0.574082 0.611705 0.481585 O\n0.450545 0.796898 0.508799 O\n0.951467 0.295758 0.505373 O\n0.859159 0.537437 0.606067 O\n0.721174 0.873359 0.753485 O\n0.876664 0.529051 0.246766 O\n0.731319 0.666100 0.082352 O\n0.711192 0.890593 0.394069 O\n0.954509 0.799021 0.495137 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Li",
"V",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P-V",
"density": 2.904628854787115,
"density_atomic": 0.08281055953284083,
"volume": 531.3332049465331,
"volume_molar": 7.272189433295343,
"formula_full": "Li4 V2 Cr2 P8 O28",
"formula_reduced": "Li2VCr(P2O7)2",
"formula_anonymous": "ABC2D4E14",
"energy": -345.8763218,
"energy_per_atom": -7.860825495454546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.2423218,
"band_gap": 2.2571,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0000725,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.759000Z",
"spacegroup": 1
},
{
"id": "mp-1204359",
"created_at": "2022-09-04T14:40:25.632105Z",
"structure_string": "Hg4 C32 I16 N8\n1.0\n8.476630 0.000000 0.000000\n0.000000 14.229090 0.000000\n0.000000 0.000000 17.938040\nHg C I N\n4 32 16 8\ndirect\n0.002691 0.572106 0.356913 Hg\n0.497309 0.427894 0.856913 Hg\n0.502691 0.927894 0.643087 Hg\n0.997309 0.072106 0.143087 Hg\n0.460091 0.691979 0.096439 C\n0.039909 0.308021 0.596439 C\n0.960091 0.808021 0.903561 C\n0.539909 0.191979 0.403561 C\n0.626721 0.864458 0.236318 C\n0.873279 0.135542 0.736318 C\n0.126721 0.635542 0.763682 C\n0.373279 0.364458 0.263682 C\n0.458987 0.765207 0.150794 C\n0.041013 0.234793 0.650794 C\n0.958987 0.734793 0.849206 C\n0.541013 0.265207 0.349206 C\n0.322067 0.742596 0.117480 C\n0.177933 0.257404 0.617480 C\n0.822067 0.757404 0.882520 C\n0.677933 0.242596 0.382520 C\n0.815536 0.906206 0.410940 C\n0.684464 0.093794 0.910940 C\n0.315536 0.593794 0.589060 C\n0.184464 0.406206 0.089060 C\n0.071906 0.889742 0.372444 C\n0.428094 0.110258 0.872444 C\n0.571906 0.610258 0.627556 C\n0.928094 0.389742 0.127556 C\n0.956796 0.891959 0.448345 C\n0.543204 0.108041 0.948345 C\n0.456796 0.608041 0.551655 C\n0.043204 0.391959 0.051655 C\n0.912330 0.865620 0.356054 C\n0.587670 0.134380 0.856054 C\n0.412330 0.634380 0.643946 C\n0.087670 0.365620 0.143946 C\n0.296714 0.624540 0.340457 I\n0.203286 0.375460 0.840457 I\n0.796714 0.875460 0.659543 I\n0.703286 0.124540 0.159543 I\n0.702074 0.533912 0.351864 I\n0.797926 0.466088 0.851864 I\n0.202074 0.966088 0.648136 I\n0.297926 0.033912 0.148136 I\n0.078061 0.593788 0.564808 I\n0.421939 0.406212 0.064808 I\n0.578061 0.906212 0.435192 I\n0.921939 0.093788 0.935192 I\n0.912355 0.259963 0.402305 I\n0.587645 0.740037 0.902305 I\n0.412355 0.240037 0.597695 I\n0.087645 0.759963 0.097695 I\n0.545063 0.816877 0.197297 N\n0.954937 0.183123 0.697297 N\n0.045063 0.683123 0.802703 N\n0.454937 0.316877 0.302703 N\n0.114119 0.878043 0.446723 N\n0.385881 0.121957 0.946723 N\n0.614119 0.621957 0.553277 N\n0.885881 0.378043 0.053277 N\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Hg",
"C",
"I",
"N"
],
"chemical_system": "C-Hg-I-N",
"density": 2.5551548928641252,
"density_atomic": 0.027731662689874807,
"volume": 2163.591872257511,
"volume_molar": 21.71575800321112,
"formula_full": "Hg4 C32 I16 N8",
"formula_reduced": "HgC8(I2N)2",
"formula_anonymous": "AB2C4D8",
"energy": -328.20611032,
"energy_per_atom": -5.470101838666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.25411032,
"band_gap": 1.7803999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010489,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.353000Z",
"spacegroup": 19
},
{
"id": "mp-759663",
"created_at": "2022-09-04T14:39:15.598597Z",
"structure_string": "Li4 V2 Cr2 P8 O28\n1.0\n8.220760 0.000000 0.000000\n0.000000 7.023518 0.000000\n0.000000 3.127252 9.221486\nLi V Cr P O\n4 2 2 8 28\ndirect\n0.863099 0.676719 0.911478 Li\n0.363055 0.322840 0.588105 Li\n0.863055 0.677160 0.411895 Li\n0.363099 0.323281 0.088522 Li\n0.999488 0.271138 0.608095 V\n0.499488 0.728862 0.391905 V\n0.500000 0.727994 0.892941 Cr\n0.000000 0.272006 0.107059 Cr\n0.180607 0.522939 0.800439 P\n0.783056 0.085593 0.894537 P\n0.284753 0.914143 0.606846 P\n0.679735 0.478735 0.700494 P\n0.179735 0.521265 0.299506 P\n0.784753 0.085857 0.393154 P\n0.283056 0.914407 0.105463 P\n0.680607 0.477061 0.199561 P\n0.323269 0.854370 0.973029 O\n0.693152 0.883955 0.934566 O\n0.037969 0.481570 0.907106 O\n0.346296 0.509255 0.876150 O\n0.678365 0.606668 0.801469 O\n0.434785 0.916189 0.699830 O\n0.151778 0.753451 0.702679 O\n0.651740 0.246456 0.797284 O\n0.933652 0.080487 0.802089 O\n0.179715 0.394295 0.699478 O\n0.844135 0.494935 0.623990 O\n0.537098 0.517683 0.593301 O\n0.323192 0.851261 0.474695 O\n0.696638 0.884623 0.435083 O\n0.196638 0.115377 0.564917 O\n0.823192 0.148739 0.525305 O\n0.037098 0.482317 0.406699 O\n0.344135 0.505065 0.376010 O\n0.679715 0.605705 0.300522 O\n0.433652 0.919513 0.197911 O\n0.151740 0.753544 0.202716 O\n0.651778 0.246549 0.297321 O\n0.934785 0.083811 0.300170 O\n0.178365 0.393332 0.198531 O\n0.846296 0.490745 0.123850 O\n0.537969 0.518430 0.092894 O\n0.193152 0.116045 0.065434 O\n0.823269 0.145630 0.026971 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Li",
"V",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P-V",
"density": 2.8986115894425595,
"density_atomic": 0.08263900814539972,
"volume": 532.4362064290985,
"volume_molar": 7.287285865537383,
"formula_full": "Li4 V2 Cr2 P8 O28",
"formula_reduced": "Li2VCr(P2O7)2",
"formula_anonymous": "ABC2D4E14",
"energy": -345.89033667,
"energy_per_atom": -7.861144015227273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.25633667,
"band_gap": 2.1997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9997978,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.559000Z",
"spacegroup": 4
},
{
"id": "mp-600174",
"created_at": "2022-09-04T14:45:12.951716Z",
"structure_string": "H16 Pb4 C8 O24\n1.0\n7.849585 0.000000 0.000000\n0.000000 8.176567 0.000000\n0.000000 0.000000 9.337797\nH Pb C O\n16 4 8 24\ndirect\n0.348957 0.051733 0.178765 H\n0.151147 0.312653 0.413557 H\n0.151043 0.051733 0.178765 H\n0.348957 0.448267 0.678765 H\n0.848853 0.687347 0.586443 H\n0.848957 0.551733 0.321235 H\n0.651043 0.551733 0.321235 H\n0.848957 0.948267 0.821235 H\n0.651147 0.812653 0.086443 H\n0.151043 0.448267 0.678765 H\n0.151147 0.187347 0.913557 H\n0.348853 0.187347 0.913557 H\n0.651043 0.948267 0.821235 H\n0.348853 0.312653 0.413557 H\n0.848853 0.812653 0.086443 H\n0.651147 0.687347 0.586443 H\n0.250000 0.477861 0.104899 Pb\n0.750000 0.522139 0.895101 Pb\n0.750000 0.977861 0.395101 Pb\n0.250000 0.022139 0.604899 Pb\n0.650858 0.260196 0.643093 C\n0.849142 0.239804 0.143093 C\n0.650858 0.239804 0.143093 C\n0.150858 0.760196 0.856907 C\n0.349142 0.739804 0.356907 C\n0.349142 0.760196 0.856907 C\n0.150858 0.739804 0.356907 C\n0.849142 0.260196 0.643093 C\n0.575654 0.159172 0.561536 O\n0.750000 0.767756 0.136609 O\n0.250000 0.267756 0.363391 O\n0.575895 0.362861 0.723057 O\n0.750000 0.732244 0.636609 O\n0.075895 0.637139 0.276943 O\n0.750000 0.500671 0.367679 O\n0.250000 0.499329 0.632321 O\n0.575654 0.340828 0.061536 O\n0.750000 0.999329 0.867679 O\n0.575895 0.137139 0.223057 O\n0.075654 0.840828 0.438464 O\n0.424105 0.862861 0.776943 O\n0.075895 0.862861 0.776943 O\n0.924346 0.340828 0.061536 O\n0.250000 0.232244 0.863391 O\n0.424105 0.637139 0.276943 O\n0.075654 0.659172 0.938464 O\n0.424346 0.659172 0.938464 O\n0.250000 0.000671 0.132321 O\n0.924105 0.362861 0.723057 O\n0.924105 0.137139 0.223057 O\n0.424346 0.840828 0.438464 O\n0.924346 0.159172 0.561536 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"H",
"Pb",
"C",
"O"
],
"chemical_system": "C-H-O-Pb",
"density": 3.6711512206426105,
"density_atomic": 0.08676433029065596,
"volume": 599.324628286794,
"volume_molar": 6.940802447072598,
"formula_full": "H16 Pb4 C8 O24",
"formula_reduced": "H4Pb(CO3)2",
"formula_anonymous": "AB2C4D6",
"energy": -335.745765,
"energy_per_atom": -6.456649326923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.257765,
"band_gap": 2.9201,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:48.696000Z",
"spacegroup": 62
},
{
"id": "mp-1517492",
"created_at": "2022-09-04T14:44:23.687525Z",
"structure_string": "Ba4 Ca4 Ce4 Zr4 O24\n1.0\n8.516266 0.000000 0.000000\n0.000000 8.554688 0.000000\n0.000000 0.000000 8.532051\nBa Ca Ce Zr O\n4 4 4 4 24\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.500000 0.000000 0.000000 Ca\n0.744053 0.748746 0.748776 Ce\n0.255947 0.251254 0.748776 Ce\n0.255947 0.748746 0.251224 Ce\n0.744053 0.251254 0.251224 Ce\n0.256340 0.251131 0.250294 Zr\n0.743660 0.748869 0.250294 Zr\n0.743660 0.251131 0.749706 Zr\n0.256340 0.748869 0.749706 Zr\n0.008332 0.214966 0.273870 O\n0.991668 0.785034 0.273870 O\n0.991668 0.214966 0.726130 O\n0.008332 0.785034 0.726130 O\n0.300357 0.007263 0.203660 O\n0.300357 0.992737 0.796340 O\n0.699643 0.992737 0.203660 O\n0.699643 0.007263 0.796340 O\n0.222714 0.282817 0.005614 O\n0.777286 0.282817 0.994386 O\n0.222714 0.717183 0.994386 O\n0.777286 0.717183 0.005614 O\n0.493518 0.312963 0.208198 O\n0.506482 0.687037 0.208198 O\n0.506482 0.312963 0.791802 O\n0.493518 0.687037 0.791802 O\n0.208544 0.492096 0.307074 O\n0.208544 0.507904 0.692926 O\n0.791456 0.507904 0.307074 O\n0.791456 0.492096 0.692926 O\n0.304158 0.200769 0.491380 O\n0.695842 0.200769 0.508620 O\n0.304158 0.799231 0.508620 O\n0.695842 0.799231 0.491380 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Ce",
"Zr",
"O"
],
"chemical_system": "Ba-Ca-Ce-O-Zr",
"density": 5.393506186526744,
"density_atomic": 0.06435068226307455,
"volume": 621.5940312252545,
"volume_molar": 9.358316879035796,
"formula_full": "Ba4 Ca4 Ce4 Zr4 O24",
"formula_reduced": "BaCaCeZrO6",
"formula_anonymous": "ABCDE6",
"energy": -335.74582944,
"energy_per_atom": -8.393645736,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.25782944,
"band_gap": 2.1401,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.818000Z",
"spacegroup": 16
}
]
}