HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=11562",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=11560",
"results": [
{
"id": "mp-849558",
"created_at": "2022-09-04T14:41:53.005623Z",
"structure_string": "Cr8 O2 F22\n1.0\n-5.074918 -0.019917 -0.028305\n-2.555937 -4.729300 0.004512\n2.627594 -0.822762 16.770108\nCr O F\n8 2 22\ndirect\n0.774051 0.612928 0.128052 Cr\n0.744063 0.128730 0.624732 Cr\n0.498319 0.750969 0.749935 Cr\n0.485334 0.256803 0.247246 Cr\n0.265136 0.867991 0.377398 Cr\n0.250723 0.374417 0.875222 Cr\n0.977625 0.511189 0.495729 Cr\n0.005150 0.997039 0.001097 Cr\n0.684034 0.658739 0.407092 O\n0.186847 0.406195 0.157512 O\n0.816124 0.783679 0.034058 F\n0.743854 0.936571 0.187982 F\n0.751165 0.813417 0.562371 F\n0.758553 0.313361 0.063040 F\n0.684958 0.967350 0.717298 F\n0.684705 0.466738 0.217983 F\n0.812306 0.593598 0.843659 F\n0.820003 0.089579 0.340092 F\n0.813003 0.283870 0.531963 F\n0.325818 0.836378 0.093391 F\n0.744439 0.437055 0.687839 F\n0.254775 0.563436 0.313142 F\n0.688879 0.155515 0.907322 F\n0.183638 0.908764 0.656336 F\n0.182741 0.717079 0.468008 F\n0.313319 0.533627 0.782517 F\n0.307549 0.346397 0.589661 F\n0.314669 0.033853 0.283445 F\n0.246350 0.685985 0.937859 F\n0.241364 0.188710 0.438185 F\n0.253417 0.064050 0.812137 F\n0.187089 0.215987 0.967698 F\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Cr",
"O",
"F"
],
"chemical_system": "Cr-F-O",
"density": 3.5839263212645784,
"density_atomic": 0.07975830735202924,
"volume": 401.2121252619066,
"volume_molar": 7.550487165456104,
"formula_full": "Cr8 O2 F22",
"formula_reduced": "Cr4OF11",
"formula_anonymous": "AB4C11",
"energy": -221.39654327,
"energy_per_atom": -6.9186419771875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.86654327,
"band_gap": 0.8311999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.0002663,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.378000Z",
"spacegroup": 1
},
{
"id": "mp-1036709",
"created_at": "2022-09-04T14:41:53.014948Z",
"structure_string": "Mg14 Al1 Fe1 O16\n1.0\n8.571218 0.000000 0.000000\n0.000000 8.571218 0.000000\n0.000000 0.000000 4.256483\nMg Al Fe O\n14 1 1 16\ndirect\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.251032 0.000000 0.500000 Mg\n0.748968 0.000000 0.500000 Mg\n0.250312 0.500000 0.500000 Mg\n0.749688 0.500000 0.500000 Mg\n0.000000 0.251032 0.500000 Mg\n0.500000 0.250312 0.500000 Mg\n0.000000 0.748968 0.500000 Mg\n0.500000 0.749688 0.500000 Mg\n0.252810 0.252810 0.000000 Mg\n0.747190 0.252810 0.000000 Mg\n0.252810 0.747190 0.000000 Mg\n0.747190 0.747190 0.000000 Mg\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Fe\n0.000000 0.229560 0.000000 O\n0.500000 0.236904 0.000000 O\n0.000000 0.770440 0.000000 O\n0.500000 0.763096 0.000000 O\n0.250010 0.250010 0.500000 O\n0.749990 0.250010 0.500000 O\n0.250010 0.749990 0.500000 O\n0.749990 0.749990 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.229560 0.000000 0.000000 O\n0.770440 0.000000 0.000000 O\n0.236904 0.500000 0.000000 O\n0.763096 0.500000 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Al",
"Fe",
"O"
],
"chemical_system": "Al-Fe-Mg-O",
"density": 3.6061060088903387,
"density_atomic": 0.10233259633375222,
"volume": 312.7058351537738,
"volume_molar": 5.884870486779319,
"formula_full": "Mg14 Al1 Fe1 O16",
"formula_reduced": "Mg14AlFeO16",
"formula_anonymous": "ABC14D16",
"energy": -205.83483483,
"energy_per_atom": -6.4323385884375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.58683483,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.6947412,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.165000Z",
"spacegroup": 123
},
{
"id": "mp-1186283",
"created_at": "2022-09-04T14:41:53.030976Z",
"structure_string": "Nd6 Sc2\n1.0\n3.605311 -6.244582 0.000000\n3.605311 6.244582 0.000000\n0.000000 0.000000 5.818921\nNd Sc\n6 2\ndirect\n0.659121 0.829561 0.250000 Nd\n0.170439 0.340879 0.250000 Nd\n0.340879 0.170439 0.750000 Nd\n0.829561 0.659121 0.750000 Nd\n0.170439 0.829561 0.250000 Nd\n0.829561 0.170439 0.750000 Nd\n0.666667 0.333333 0.250000 Sc\n0.333333 0.666667 0.750000 Sc\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Nd",
"Sc"
],
"chemical_system": "Nd-Sc",
"density": 6.054793365929698,
"density_atomic": 0.030533136816738922,
"volume": 262.0104199583656,
"volume_molar": 19.723295369699887,
"formula_full": "Nd6 Sc2",
"formula_reduced": "Nd3Sc",
"formula_anonymous": "AB3",
"energy": -40.89577915,
"energy_per_atom": -5.11197239375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.89577915,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0104,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.082000Z",
"spacegroup": 194
},
{
"id": "mp-1217946",
"created_at": "2022-09-04T14:41:52.865292Z",
"structure_string": "Ta3 Fe3 O12\n1.0\n3.335800 -3.367439 0.000000\n3.335800 3.367439 0.000000\n0.000000 0.000000 9.233030\nTa Fe O\n3 3 12\ndirect\n0.000000 0.000000 0.337390 Ta\n0.500000 0.500000 0.157481 Ta\n0.000000 0.000000 0.678482 Ta\n0.500000 0.500000 0.503726 Fe\n0.000000 0.000000 0.000265 Fe\n0.500000 0.500000 0.827291 Fe\n0.803339 0.196661 0.830225 O\n0.196661 0.803339 0.830225 O\n0.301856 0.301856 0.329194 O\n0.698144 0.698144 0.329194 O\n0.198605 0.801395 0.171349 O\n0.801395 0.198605 0.171349 O\n0.700652 0.700652 0.664554 O\n0.299348 0.299348 0.664554 O\n0.807451 0.192549 0.497367 O\n0.192549 0.807451 0.497367 O\n0.302620 0.302620 0.004994 O\n0.697380 0.697380 0.004994 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ta",
"Fe",
"O"
],
"chemical_system": "Fe-O-Ta",
"density": 7.223712531905415,
"density_atomic": 0.08677577899129754,
"volume": 207.43115428333016,
"volume_molar": 6.939886717241618,
"formula_full": "Ta3 Fe3 O12",
"formula_reduced": "TaFeO4",
"formula_anonymous": "ABC4",
"energy": -167.96969103000004,
"energy_per_atom": -9.331649501666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.95769103,
"band_gap": 1.8015,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.0011401,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.436000Z",
"spacegroup": 35
},
{
"id": "mp-1023314",
"created_at": "2022-09-04T14:41:52.901572Z",
"structure_string": "Ca2 Mg12 Cu2\n1.0\n4.972532 0.000000 0.000000\n0.000000 6.293360 0.000000\n0.000000 0.000000 11.844225\nCa Mg Cu\n2 12 2\ndirect\n0.000000 0.500000 0.310446 Ca\n0.000000 0.000000 0.810446 Ca\n0.000000 0.745979 0.077132 Mg\n0.000000 0.254021 0.077132 Mg\n0.000000 0.000000 0.340853 Mg\n0.500000 0.243502 0.436177 Mg\n0.500000 0.756498 0.436177 Mg\n0.500000 0.000000 0.182846 Mg\n0.000000 0.245979 0.577132 Mg\n0.000000 0.754021 0.577132 Mg\n0.000000 0.500000 0.840853 Mg\n0.500000 0.743502 0.936177 Mg\n0.500000 0.256498 0.936177 Mg\n0.500000 0.500000 0.682846 Mg\n0.500000 0.500000 0.139237 Cu\n0.500000 0.000000 0.639237 Cu\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ca",
"Mg",
"Cu"
],
"chemical_system": "Ca-Cu-Mg",
"density": 2.235129828328734,
"density_atomic": 0.043167129643852116,
"volume": 370.65239528333404,
"volume_molar": 13.950755608921234,
"formula_full": "Ca2 Mg12 Cu2",
"formula_reduced": "CaMg6Cu",
"formula_anonymous": "ABC6",
"energy": -30.80464566,
"energy_per_atom": -1.92529035375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.80464566,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0133688,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.691000Z",
"spacegroup": 38
},
{
"id": "mp-753434",
"created_at": "2022-09-04T14:41:52.912224Z",
"structure_string": "Mn6 F20\n1.0\n6.277574 0.000000 0.000000\n-0.272800 7.667787 0.000000\n-3.100397 -3.582108 8.469411\nMn F\n6 20\ndirect\n0.921648 0.517183 0.837161 Mn\n0.809992 0.978227 0.622494 Mn\n0.257351 0.992255 0.997128 Mn\n0.190008 0.021773 0.377506 Mn\n0.078352 0.482817 0.162839 Mn\n0.742649 0.007745 0.002872 Mn\n0.335217 0.020665 0.207335 F\n0.348118 0.464335 0.277314 F\n0.990563 0.796428 0.949157 F\n0.869920 0.255999 0.741697 F\n0.500075 0.180732 0.044053 F\n0.763117 0.730254 0.535609 F\n0.921945 0.460306 0.277822 F\n0.125056 0.982562 0.792327 F\n0.193245 0.501835 0.001208 F\n0.000000 0.000000 0.500000 F\n0.874944 0.017438 0.207673 F\n0.078055 0.539694 0.722178 F\n0.236883 0.269746 0.464391 F\n0.499925 0.819268 0.955947 F\n0.130080 0.744001 0.258303 F\n0.009437 0.203572 0.050843 F\n0.651882 0.535665 0.722686 F\n0.500000 0.000000 0.500000 F\n0.806755 0.498165 0.998792 F\n0.664783 0.979335 0.792665 F\n",
"nsites": 26,
"nelements": 2,
"elements": [
"Mn",
"F"
],
"chemical_system": "F-Mn",
"density": 2.8903162911265103,
"density_atomic": 0.06377614407948762,
"volume": 407.67594804092903,
"volume_molar": 9.442622859880466,
"formula_full": "Mn6 F20",
"formula_reduced": "Mn3F10",
"formula_anonymous": "A3B10",
"energy": -159.49564352,
"energy_per_atom": -6.134447827692307,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.24764352,
"band_gap": 0.0373000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.9994645,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.939000Z",
"spacegroup": 2
},
{
"id": "mp-1202935",
"created_at": "2022-09-04T14:41:52.928635Z",
"structure_string": "Co4 P8 H52 C8 N4 O36\n1.0\n0.000000 -7.281743 0.000000\n-9.042923 0.000000 -0.024733\n-0.124773 0.000000 -15.888805\nCo P H C N O\n4 8 52 8 4 36\ndirect\n0.759154 0.481248 0.625993 Co\n0.259154 0.518752 0.874007 Co\n0.240846 0.518752 0.374007 Co\n0.740846 0.481248 0.125993 Co\n0.609079 0.692908 0.465872 P\n0.109079 0.307092 0.034128 P\n0.390921 0.307092 0.534128 P\n0.890921 0.692908 0.965872 P\n0.072150 0.704724 0.714992 P\n0.572150 0.295276 0.785008 P\n0.927850 0.295276 0.285008 P\n0.427850 0.704724 0.214992 P\n0.276270 0.634025 0.557788 H\n0.776270 0.365975 0.942212 H\n0.723730 0.365975 0.442212 H\n0.223730 0.634025 0.057788 H\n0.423423 0.672396 0.637330 H\n0.923423 0.327604 0.862670 H\n0.576577 0.327604 0.362670 H\n0.076577 0.672396 0.137330 H\n0.641093 0.807513 0.342830 H\n0.141093 0.192487 0.157170 H\n0.358907 0.192487 0.657170 H\n0.858907 0.807513 0.842830 H\n0.029889 0.349651 0.531329 H\n0.529889 0.650349 0.968671 H\n0.970111 0.650349 0.468671 H\n0.470111 0.349651 0.031329 H\n0.910800 0.226940 0.579359 H\n0.410800 0.773060 0.920641 H\n0.089200 0.773060 0.420641 H\n0.589200 0.226940 0.079359 H\n0.570706 0.577745 0.752204 H\n0.070706 0.422255 0.747796 H\n0.429294 0.422255 0.247796 H\n0.929294 0.577745 0.252204 H\n0.711705 0.707484 0.722001 H\n0.211705 0.292516 0.777999 H\n0.288295 0.292516 0.277999 H\n0.788295 0.707484 0.222001 H\n0.272287 0.864610 0.826976 H\n0.772287 0.135390 0.673024 H\n0.727713 0.135390 0.173024 H\n0.227713 0.864610 0.326976 H\n0.349252 0.026993 0.833944 H\n0.849252 0.973007 0.666056 H\n0.650748 0.973007 0.166056 H\n0.150748 0.026993 0.333944 H\n0.365453 0.869032 0.489546 H\n0.865453 0.130967 0.010454 H\n0.634547 0.130967 0.510454 H\n0.134547 0.869032 0.989546 H\n0.537219 0.882791 0.569750 H\n0.037219 0.117209 0.930250 H\n0.462781 0.117209 0.430250 H\n0.962781 0.882791 0.069750 H\n0.252509 0.906661 0.658090 H\n0.752509 0.093339 0.841910 H\n0.747491 0.093339 0.341910 H\n0.247491 0.906661 0.158090 H\n0.092949 0.844269 0.581377 H\n0.592949 0.155731 0.918623 H\n0.907051 0.155731 0.418623 H\n0.407051 0.844269 0.081377 H\n0.456024 0.805826 0.531846 C\n0.956024 0.194174 0.968154 C\n0.543976 0.194174 0.468154 C\n0.043976 0.805826 0.031846 C\n0.189087 0.808510 0.630605 C\n0.689087 0.191490 0.869395 C\n0.810913 0.191490 0.369395 C\n0.310913 0.808510 0.130605 C\n0.337212 0.718484 0.590765 N\n0.837212 0.281516 0.909235 N\n0.662788 0.281516 0.409235 N\n0.162788 0.718484 0.090765 N\n0.689642 0.814387 0.402867 O\n0.189642 0.185613 0.097133 O\n0.310358 0.185613 0.597133 O\n0.810358 0.814387 0.902867 O\n0.499074 0.578560 0.419229 O\n0.999074 0.421440 0.080771 O\n0.500926 0.421440 0.580771 O\n0.000926 0.578560 0.919229 O\n0.768915 0.633871 0.519268 O\n0.268915 0.366129 0.980732 O\n0.231085 0.366129 0.480732 O\n0.731085 0.633871 0.019268 O\n0.908859 0.802692 0.741849 O\n0.408859 0.197308 0.758151 O\n0.091141 0.197308 0.258151 O\n0.591141 0.802692 0.241849 O\n0.010947 0.554570 0.678488 O\n0.510947 0.445430 0.821512 O\n0.989053 0.445430 0.321512 O\n0.489053 0.554570 0.178488 O\n0.222686 0.687124 0.782164 O\n0.722686 0.312876 0.717836 O\n0.777314 0.312876 0.217836 O\n0.277314 0.687124 0.282164 O\n0.903678 0.326288 0.552934 O\n0.403678 0.673712 0.947066 O\n0.096322 0.673712 0.447066 O\n0.596322 0.326288 0.052934 O\n0.614794 0.637082 0.702179 O\n0.114794 0.362918 0.797821 O\n0.385206 0.362918 0.297821 O\n0.885206 0.637082 0.202179 O\n0.306814 0.941738 0.867927 O\n0.806814 0.058262 0.632073 O\n0.693186 0.058262 0.132073 O\n0.193186 0.941738 0.367927 O\n",
"nsites": 112,
"nelements": 6,
"elements": [
"Co",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Co-H-N-O-P",
"density": 2.0062230168994946,
"density_atomic": 0.10705129755868287,
"volume": 1046.2273933541476,
"volume_molar": 5.625471990845147,
"formula_full": "Co4 P8 H52 C8 N4 O36",
"formula_reduced": "CoP2H13C2NO9",
"formula_anonymous": "ABC2D2E9F13",
"energy": -672.91250943,
"energy_per_atom": -6.008147405625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -640.18450943,
"band_gap": 3.3787,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0005312,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.295000Z",
"spacegroup": 14
},
{
"id": "mp-753700",
"created_at": "2022-09-04T14:41:52.942708Z",
"structure_string": "Li4 Si4 W2 O14\n1.0\n5.440638 0.000000 0.000000\n0.559203 6.146242 0.000000\n0.458574 2.905067 8.267446\nLi Si W O\n4 4 2 14\ndirect\n0.291469 0.941629 0.145743 Li\n0.252525 0.809834 0.531442 Li\n0.747475 0.190166 0.468558 Li\n0.708531 0.058371 0.854257 Li\n0.691652 0.728626 0.340669 Si\n0.209870 0.799905 0.869455 Si\n0.790130 0.200095 0.130545 Si\n0.308348 0.271374 0.659331 Si\n0.765333 0.579755 0.720342 W\n0.234667 0.420245 0.279658 W\n0.601012 0.324038 0.646673 O\n0.109405 0.484711 0.654077 O\n0.781348 0.319237 0.935607 O\n0.713753 0.931885 0.158384 O\n0.741410 0.830266 0.488466 O\n0.422107 0.697775 0.770250 O\n0.933969 0.823725 0.797598 O\n0.066031 0.176275 0.202402 O\n0.577893 0.302225 0.229750 O\n0.258590 0.169734 0.511534 O\n0.286247 0.068115 0.841616 O\n0.218652 0.680763 0.064393 O\n0.890595 0.515289 0.345923 O\n0.398988 0.675962 0.353327 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Si",
"W",
"O"
],
"chemical_system": "Li-O-Si-W",
"density": 4.3953893891924025,
"density_atomic": 0.08681212523326569,
"volume": 276.4590768341586,
"volume_molar": 6.93698114614566,
"formula_full": "Li4 Si4 W2 O14",
"formula_reduced": "Li2Si2WO7",
"formula_anonymous": "AB2C2D7",
"energy": -189.993696,
"energy_per_atom": -7.916404,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.499696,
"band_gap": 2.7995000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9995502,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.589000Z",
"spacegroup": 2
},
{
"id": "mp-777378",
"created_at": "2022-09-04T14:41:52.991157Z",
"structure_string": "Mn6 O5 F7\n1.0\n3.432215 4.601577 0.000000\n-3.432215 4.601577 0.000000\n0.000000 2.722745 6.840636\nMn O F\n6 5 7\ndirect\n0.307550 0.307550 0.168788 Mn\n0.661725 0.661725 0.331179 Mn\n0.348961 0.348961 0.683269 Mn\n0.669919 0.669919 0.835106 Mn\n0.017808 0.017808 0.486625 Mn\n0.992453 0.992453 0.000281 Mn\n0.978125 0.352851 0.329305 O\n0.767930 0.767930 0.032582 O\n0.222773 0.222773 0.967120 O\n0.573133 0.573133 0.632664 O\n0.352851 0.978125 0.329305 O\n0.666057 0.037456 0.651575 F\n0.114301 0.114301 0.705895 F\n0.420469 0.420469 0.375386 F\n0.898846 0.898846 0.294132 F\n0.037456 0.666057 0.651575 F\n0.669865 0.299781 0.012605 F\n0.299781 0.669865 0.012605 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.169965965106443,
"density_atomic": 0.08330380699660064,
"volume": 216.07655939103145,
"volume_molar": 7.229130308829397,
"formula_full": "Mn6 O5 F7",
"formula_reduced": "Mn6O5F7",
"formula_anonymous": "A5B6C7",
"energy": -136.34445657,
"energy_per_atom": -7.574692031666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.66745657,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.0026155,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.249000Z",
"spacegroup": 8
},
{
"id": "mp-1174105",
"created_at": "2022-09-04T14:41:53.050809Z",
"structure_string": "Li4 Mn1 Co3 O8\n1.0\n5.014840 0.000000 0.000000\n-1.504895 4.867449 0.000000\n-0.214893 -0.196933 6.032492\nLi Mn Co O\n4 1 3 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.500061 0.500356 0.247538 Li\n0.000000 0.500000 0.500000 Li\n0.499939 0.499644 0.752462 Li\n0.500000 0.000000 0.500000 Mn\n0.000908 0.999761 0.753107 Co\n0.500000 0.000000 0.000000 Co\n0.999092 0.000239 0.246893 Co\n0.248545 0.770338 0.774775 O\n0.749147 0.777802 0.994202 O\n0.248613 0.769828 0.266190 O\n0.753460 0.773335 0.493786 O\n0.751455 0.229662 0.225225 O\n0.246540 0.226665 0.506214 O\n0.751387 0.230172 0.733810 O\n0.250853 0.222198 0.005798 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.369804482007784,
"density_atomic": 0.10865875808449371,
"volume": 147.24998041628916,
"volume_molar": 5.542250681088356,
"formula_full": "Li4 Mn1 Co3 O8",
"formula_reduced": "Li4MnCo3O8",
"formula_anonymous": "AB3C4D8",
"energy": -106.15586546,
"energy_per_atom": -6.63474159125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.07786546,
"band_gap": 0.6694,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0000064,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.128000Z",
"spacegroup": 2
},
{
"id": "mp-779530",
"created_at": "2022-09-04T14:41:52.874414Z",
"structure_string": "Cu4 P12 O36\n1.0\n9.641249 0.000000 0.000000\n-2.536777 9.340035 0.000000\n-3.808652 -4.124999 7.957809\nCu P O\n4 12 36\ndirect\n0.766822 0.717027 0.265351 Cu\n0.709507 0.791664 0.888196 Cu\n0.290493 0.208336 0.111804 Cu\n0.233178 0.282973 0.734649 Cu\n0.085032 0.923100 0.181802 P\n0.148316 0.902364 0.506536 P\n0.396088 0.644297 0.013140 P\n0.211590 0.839564 0.955549 P\n0.338412 0.704356 0.568962 P\n0.433556 0.589888 0.307666 P\n0.566444 0.410112 0.692334 P\n0.661588 0.295644 0.431038 P\n0.788410 0.160436 0.044451 P\n0.603912 0.355703 0.986860 P\n0.851684 0.097636 0.493464 P\n0.914968 0.076900 0.818198 P\n0.724864 0.988914 0.024604 O\n0.176044 0.925635 0.361656 O\n0.177840 0.835007 0.104193 O\n0.373725 0.800495 0.009060 O\n0.818393 0.941573 0.362895 O\n0.299746 0.861569 0.595065 O\n0.899447 0.808031 0.091255 O\n0.576202 0.679826 0.061191 O\n0.360006 0.638074 0.157653 O\n0.389961 0.702788 0.429597 O\n0.072680 0.718919 0.784529 O\n0.865890 0.912089 0.803754 O\n0.488528 0.751916 0.736245 O\n0.984288 0.758834 0.432236 O\n0.616682 0.646940 0.380195 O\n0.192778 0.557119 0.513384 O\n0.738560 0.501278 0.152807 O\n0.318723 0.416727 0.248711 O\n0.681277 0.583273 0.751289 O\n0.261440 0.498722 0.847193 O\n0.807222 0.442881 0.486616 O\n0.383318 0.353060 0.619805 O\n0.015712 0.241166 0.567764 O\n0.511472 0.248084 0.263755 O\n0.134110 0.087911 0.196246 O\n0.927320 0.281081 0.215471 O\n0.610039 0.297212 0.570403 O\n0.639994 0.361926 0.842347 O\n0.423798 0.320174 0.938809 O\n0.100553 0.191969 0.908745 O\n0.700254 0.138431 0.404935 O\n0.181607 0.058427 0.637105 O\n0.626275 0.199505 0.990940 O\n0.822160 0.164993 0.895807 O\n0.823956 0.074365 0.638344 O\n0.275136 0.011086 0.975396 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Cu",
"P",
"O"
],
"chemical_system": "Cu-O-P",
"density": 2.784986944372133,
"density_atomic": 0.07256513865934172,
"volume": 716.5975420251712,
"volume_molar": 8.298944742972301,
"formula_full": "Cu4 P12 O36",
"formula_reduced": "Cu(PO3)3",
"formula_anonymous": "AB3C9",
"energy": -371.4685584,
"energy_per_atom": -7.143626123076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -346.7365584,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.624000Z",
"spacegroup": 2
},
{
"id": "mp-996984",
"created_at": "2022-09-04T14:41:52.881649Z",
"structure_string": "Ag1 Cl1 O2\n1.0\n4.275880 0.000000 0.000000\n-2.124498 3.854806 0.000000\n-0.053721 -1.141606 6.573875\nAg Cl O\n1 1 2\ndirect\n0.859940 0.460940 0.053510 Ag\n0.532810 0.809750 0.047220 Cl\n0.162860 0.094050 0.572980 O\n0.299400 0.350580 0.485140 O\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ag",
"Cl",
"O"
],
"chemical_system": "Ag-Cl-O",
"density": 2.6867736649012284,
"density_atomic": 0.03691564956853246,
"volume": 108.35512978240182,
"volume_molar": 16.3132460904423,
"formula_full": "Ag1 Cl1 O2",
"formula_reduced": "AgClO2",
"formula_anonymous": "ABC2",
"energy": -15.67515322,
"energy_per_atom": -3.918788305,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.35315322,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999148,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.698000Z",
"spacegroup": 1
}
]
}