HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=11504",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=11502",
"results": [
{
"id": "mp-1183528",
"created_at": "2022-09-04T14:46:42.625836Z",
"structure_string": "Ca2 Ge4 Pt4\n1.0\n4.301638 0.000000 0.000000\n0.000000 4.244240 0.000000\n0.000000 0.017720 10.411927\nCa Ge Pt\n2 4 4\ndirect\n0.254953 0.247706 0.751368 Ca\n0.754953 0.752294 0.248632 Ca\n0.744848 0.759703 0.631742 Ge\n0.765592 0.253423 0.002682 Ge\n0.265592 0.746577 0.997318 Ge\n0.244848 0.240297 0.368258 Ge\n0.242532 0.738578 0.500848 Pt\n0.764076 0.752587 0.866171 Pt\n0.264076 0.247413 0.133829 Pt\n0.742532 0.261422 0.499152 Pt\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ca",
"Ge",
"Pt"
],
"chemical_system": "Ca-Ge-Pt",
"density": 10.05493187972066,
"density_atomic": 0.052605977082542534,
"volume": 190.09246771159266,
"volume_molar": 11.447635979749661,
"formula_full": "Ca2 Ge4 Pt4",
"formula_reduced": "Ca(GePt)2",
"formula_anonymous": "AB2C2",
"energy": -54.50403637,
"energy_per_atom": -5.450403637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.50403637,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014107,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:49.630000Z",
"spacegroup": 4
},
{
"id": "mp-569593",
"created_at": "2022-09-04T14:46:42.627810Z",
"structure_string": "Pm1 Mg1\n1.0\n3.862158 0.000000 0.000000\n0.000000 3.862158 0.000000\n0.000000 0.000000 3.862158\nPm Mg\n1 1\ndirect\n0.500000 0.500000 0.500000 Pm\n0.000000 0.000000 0.000000 Mg\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Pm",
"Mg"
],
"chemical_system": "Mg-Pm",
"density": 4.880100562881528,
"density_atomic": 0.03471681583270888,
"volume": 57.60896994809285,
"volume_molar": 17.346466303301252,
"formula_full": "Pm1 Mg1",
"formula_reduced": "PmMg",
"formula_anonymous": "AB",
"energy": -6.56116217,
"energy_per_atom": -3.280581085,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.56116217,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0994209,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.527000Z",
"spacegroup": 221
},
{
"id": "mp-1016235",
"created_at": "2022-09-04T14:46:42.629756Z",
"structure_string": "Ca1 Mg3\n1.0\n3.529273 0.000000 0.000000\n0.000000 5.374360 0.000000\n0.000000 0.000000 5.797461\nCa Mg\n1 3\ndirect\n0.000000 0.000000 0.173399 Ca\n0.500000 0.000000 0.663132 Mg\n0.500000 0.500000 0.344011 Mg\n0.000000 0.500000 0.819457 Mg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ca",
"Mg"
],
"chemical_system": "Ca-Mg",
"density": 1.7062819370963764,
"density_atomic": 0.036375598506069674,
"volume": 109.96382641876134,
"volume_molar": 16.55544103004969,
"formula_full": "Ca1 Mg3",
"formula_reduced": "CaMg3",
"formula_anonymous": "AB3",
"energy": -6.71399218,
"energy_per_atom": -1.678498045,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.71399218,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014398,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.445000Z",
"spacegroup": 25
},
{
"id": "mp-759613",
"created_at": "2022-09-04T14:46:42.631278Z",
"structure_string": "Li4 Mn8 O4 F12\n1.0\n0.000376 6.258834 -0.000152\n-5.442223 -3.129873 5.279585\n5.438809 3.129614 5.275624\nLi Mn O F\n4 8 4 12\ndirect\n0.333240 0.344293 0.677708 Li\n0.332853 0.844244 0.177866 Li\n0.666566 0.655790 0.322122 Li\n0.666695 0.155633 0.822284 Li\n0.001788 0.001132 0.499980 Mn\n0.500874 0.499130 0.999770 Mn\n0.498938 0.749819 0.750145 Mn\n0.999399 0.000105 0.999959 Mn\n0.999454 0.499915 0.500096 Mn\n0.001784 0.501217 0.000284 Mn\n0.500477 0.998714 0.500101 Mn\n0.498883 0.250010 0.250004 Mn\n0.334297 0.666961 0.000360 O\n0.334484 0.166802 0.500338 O\n0.667984 0.333259 0.999628 O\n0.667714 0.833022 0.499731 O\n0.173190 0.520625 0.693066 F\n0.172324 0.020409 0.193551 F\n0.653621 0.522151 0.694996 F\n0.652605 0.021749 0.195046 F\n0.826409 0.720347 0.066135 F\n0.827278 0.220312 0.566450 F\n0.173167 0.279719 0.933433 F\n0.172072 0.779662 0.433838 F\n0.825970 0.478132 0.304976 F\n0.826420 0.977787 0.804871 F\n0.345809 0.479718 0.306307 F\n0.345704 0.979342 0.806955 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.507896436645868,
"density_atomic": 0.07790632671938282,
"volume": 359.40598381509494,
"volume_molar": 7.729976516145656,
"formula_full": "Li4 Mn8 O4 F12",
"formula_reduced": "LiMn2OF3",
"formula_anonymous": "ABC2D3",
"energy": -198.7270749,
"energy_per_atom": -7.097395532142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.0910749,
"band_gap": 1.8555,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 9.9987983,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.035000Z",
"spacegroup": 164
},
{
"id": "mp-504414",
"created_at": "2022-09-04T14:46:42.640285Z",
"structure_string": "Mo8 P8 O40\n1.0\n6.482470 0.000000 0.000000\n0.000000 10.861946 0.000000\n0.000000 0.000000 13.053183\nMo P O\n8 8 40\ndirect\n0.025470 0.525139 0.118440 Mo\n0.250158 0.259501 0.240975 Mo\n0.750158 0.759501 0.259025 Mo\n0.525470 0.025139 0.381560 Mo\n0.474530 0.525139 0.618440 Mo\n0.249842 0.259501 0.740975 Mo\n0.749842 0.759501 0.759025 Mo\n0.974530 0.025139 0.881560 Mo\n0.841705 0.765696 0.005355 P\n0.526277 0.504795 0.181353 P\n0.026277 0.004795 0.318647 P\n0.341705 0.265696 0.494645 P\n0.658295 0.765696 0.505355 P\n0.973723 0.504795 0.681353 P\n0.473723 0.004795 0.818647 P\n0.158295 0.265696 0.994645 P\n0.951095 0.891411 0.988155 O\n0.006974 0.662787 0.015326 O\n0.299980 0.240240 0.087796 O\n0.714098 0.491121 0.109994 O\n0.710720 0.771518 0.103657 O\n0.336323 0.541482 0.115828 O\n0.065793 0.379675 0.217513 O\n0.069473 0.109865 0.239627 O\n0.978536 0.631128 0.222988 O\n0.484771 0.385733 0.242881 O\n0.984771 0.885733 0.257119 O\n0.478536 0.131128 0.277012 O\n0.569473 0.609865 0.260373 O\n0.565793 0.879675 0.282487 O\n0.836323 0.041482 0.384172 O\n0.210720 0.271518 0.396343 O\n0.214098 0.991121 0.390006 O\n0.799980 0.740240 0.412204 O\n0.506974 0.162787 0.484674 O\n0.451095 0.391411 0.511845 O\n0.548905 0.891411 0.488155 O\n0.493026 0.662787 0.515326 O\n0.200020 0.240240 0.587796 O\n0.785902 0.491121 0.609994 O\n0.789280 0.771518 0.603657 O\n0.163677 0.541482 0.615828 O\n0.434207 0.379675 0.717513 O\n0.430527 0.109865 0.739627 O\n0.521464 0.631128 0.722988 O\n0.015229 0.385733 0.742881 O\n0.515229 0.885733 0.757119 O\n0.021464 0.131128 0.777012 O\n0.930527 0.609865 0.760373 O\n0.934207 0.879675 0.782487 O\n0.663677 0.041482 0.884172 O\n0.289280 0.271518 0.896343 O\n0.285902 0.991121 0.890006 O\n0.700020 0.740240 0.912204 O\n0.993026 0.162787 0.984674 O\n0.048905 0.391411 0.011845 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Mo",
"P",
"O"
],
"chemical_system": "Mo-O-P",
"density": 2.990594862618166,
"density_atomic": 0.060928915130718436,
"volume": 919.1038422374038,
"volume_molar": 9.88387984109014,
"formula_full": "Mo8 P8 O40",
"formula_reduced": "MoPO5",
"formula_anonymous": "ABC5",
"energy": -452.73369312,
"energy_per_atom": -8.084530234285713,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -399.63769312,
"band_gap": 1.1584,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1194817,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.051000Z",
"spacegroup": 33
},
{
"id": "mp-1100926",
"created_at": "2022-09-04T14:46:42.641562Z",
"structure_string": "V8 Ag8 O24\n1.0\n5.281236 0.020576 -0.697216\n1.937098 11.809562 8.849214\n0.905944 -0.435803 9.322788\nV Ag O\n8 8 24\ndirect\n0.138661 0.476202 0.249854 V\n0.049266 0.935650 0.256288 V\n0.197627 0.410660 0.640706 V\n0.487426 0.957780 0.675795 V\n0.512574 0.042220 0.324205 V\n0.802373 0.589340 0.359294 V\n0.950734 0.064350 0.743712 V\n0.861339 0.523798 0.750146 V\n0.969016 0.225868 0.033046 Ag\n0.030984 0.774132 0.966954 Ag\n0.324344 0.683903 0.565575 Ag\n0.450712 0.119306 0.898280 Ag\n0.536365 0.644311 0.908859 Ag\n0.463635 0.355689 0.091141 Ag\n0.549288 0.880694 0.101720 Ag\n0.675656 0.316097 0.434425 Ag\n0.227927 0.056441 0.176995 O\n0.237417 0.597169 0.083429 O\n0.149328 0.383843 0.199357 O\n0.123892 0.881669 0.142956 O\n0.295496 0.048341 0.466953 O\n0.115803 0.592364 0.385355 O\n0.329102 0.405294 0.462826 O\n0.168295 0.846176 0.464405 O\n0.288983 0.032599 0.760335 O\n0.192332 0.500526 0.726780 O\n0.300390 0.289356 0.825803 O\n0.376180 0.834143 0.793068 O\n0.623820 0.165857 0.206932 O\n0.699610 0.710644 0.174197 O\n0.807668 0.499474 0.273220 O\n0.711017 0.967401 0.239665 O\n0.831705 0.153824 0.535595 O\n0.670898 0.594706 0.537174 O\n0.884197 0.407636 0.614645 O\n0.704504 0.951659 0.533047 O\n0.876108 0.118331 0.857044 O\n0.850672 0.616157 0.800643 O\n0.762583 0.402831 0.916571 O\n0.772073 0.943559 0.823005 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"V",
"Ag",
"O"
],
"chemical_system": "Ag-O-V",
"density": 4.5062669128125785,
"density_atomic": 0.06561009918012342,
"volume": 609.6622395004396,
"volume_molar": 9.178679555821196,
"formula_full": "V8 Ag8 O24",
"formula_reduced": "VAgO3",
"formula_anonymous": "ABC3",
"energy": -281.24013062,
"energy_per_atom": -7.0310032655,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -251.15213062000004,
"band_gap": 1.7207,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007863,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.935000Z",
"spacegroup": 2
},
{
"id": "mp-1199647",
"created_at": "2022-09-04T14:46:42.642101Z",
"structure_string": "Mo6 H24 C6 N12 O24\n1.0\n0.000000 -7.543334 0.000000\n-7.814664 0.000000 0.227273\n0.020740 0.000000 -13.169564\nMo H C N O\n6 24 6 12 24\ndirect\n0.513501 0.500000 0.250000 Mo\n0.486499 0.500000 0.750000 Mo\n0.250912 0.168563 0.339191 Mo\n0.250912 0.831437 0.160809 Mo\n0.749088 0.831437 0.660809 Mo\n0.749088 0.168563 0.839191 Mo\n0.940216 0.698402 0.339058 H\n0.940216 0.301598 0.160942 H\n0.059784 0.301598 0.660942 H\n0.059784 0.698402 0.839058 H\n0.952760 0.714111 0.470719 H\n0.952760 0.285889 0.029281 H\n0.047240 0.285889 0.529281 H\n0.047240 0.714111 0.970719 H\n0.410087 0.638967 0.483854 H\n0.410087 0.361033 0.016146 H\n0.589913 0.361033 0.516146 H\n0.589913 0.638967 0.983854 H\n0.212014 0.643655 0.551611 H\n0.212014 0.356345 0.948389 H\n0.787986 0.356345 0.448389 H\n0.787986 0.643655 0.051611 H\n0.660876 0.024052 0.404507 H\n0.660876 0.975948 0.095493 H\n0.339124 0.975948 0.595493 H\n0.339124 0.024052 0.904507 H\n0.856909 0.037834 0.335628 H\n0.856909 0.962166 0.164372 H\n0.143091 0.962166 0.664372 H\n0.143091 0.037834 0.835628 H\n0.188343 0.675687 0.398215 C\n0.188343 0.324313 0.101785 C\n0.811657 0.324313 0.601785 C\n0.811657 0.675687 0.898215 C\n0.634287 0.000000 0.250000 C\n0.365713 0.000000 0.750000 C\n0.015818 0.716959 0.402277 N\n0.015818 0.283041 0.097723 N\n0.984182 0.283041 0.597723 N\n0.984182 0.716959 0.902277 N\n0.275526 0.640586 0.483617 N\n0.275526 0.359414 0.016383 N\n0.724474 0.359414 0.516382 N\n0.724474 0.640586 0.983618 N\n0.722384 0.036974 0.336125 N\n0.722384 0.963026 0.163875 N\n0.277616 0.963026 0.663875 N\n0.277616 0.036974 0.836125 N\n0.270652 0.670139 0.311861 O\n0.270652 0.329861 0.188139 O\n0.729348 0.329861 0.688139 O\n0.729348 0.670139 0.811861 O\n0.462201 0.000000 0.250000 O\n0.537799 0.000000 0.750000 O\n0.437269 0.338431 0.351233 O\n0.437269 0.661569 0.148767 O\n0.562731 0.661569 0.648767 O\n0.562731 0.338431 0.851233 O\n0.131343 0.000000 0.250000 O\n0.868657 0.000000 0.750000 O\n0.303427 0.054597 0.446005 O\n0.303427 0.945403 0.053995 O\n0.696573 0.945403 0.553995 O\n0.696573 0.054597 0.946005 O\n0.060396 0.282389 0.376817 O\n0.060396 0.717611 0.123183 O\n0.939604 0.717611 0.623183 O\n0.939604 0.282389 0.876817 O\n0.655683 0.619151 0.328421 O\n0.655683 0.380849 0.171579 O\n0.344317 0.380849 0.671579 O\n0.344317 0.619151 0.828421 O\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Mo",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mo-N-O",
"density": 2.6181313984377157,
"density_atomic": 0.09274859585213893,
"volume": 776.2920757828332,
"volume_molar": 6.492972432273346,
"formula_full": "Mo6 H24 C6 N12 O24",
"formula_reduced": "MoH4C(NO2)2",
"formula_anonymous": "ABC2D4E4",
"energy": -501.25134993,
"energy_per_atom": -6.961824304583334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -461.21934993,
"band_gap": 3.1319,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003371,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.494000Z",
"spacegroup": 13
},
{
"id": "mp-1245429",
"created_at": "2022-09-04T14:46:42.644968Z",
"structure_string": "Mg2 Zr2 N4\n1.0\n4.494042 -0.000019 0.000045\n-0.000019 4.494042 0.000045\n-2.247020 -2.247019 4.629252\nMg Zr N\n2 2 4\ndirect\n0.375001 0.124999 0.750000 Mg\n0.624999 0.875001 0.250000 Mg\n0.124999 0.375002 0.250000 Zr\n0.875001 0.624998 0.750000 Zr\n0.883805 0.133798 0.767606 N\n0.116195 0.866202 0.232394 N\n0.366202 0.616196 0.732394 N\n0.633798 0.383804 0.267606 N\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Mg",
"Zr",
"N"
],
"chemical_system": "Mg-N-Zr",
"density": 5.098823726709677,
"density_atomic": 0.08556589329225295,
"volume": 93.49519641752296,
"volume_molar": 7.038015415127138,
"formula_full": "Mg2 Zr2 N4",
"formula_reduced": "MgZrN2",
"formula_anonymous": "ABC2",
"energy": -65.7241424,
"energy_per_atom": -8.2155178,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.2801424,
"band_gap": 0.5047000000000006,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.759000Z",
"spacegroup": 141
},
{
"id": "mp-555695",
"created_at": "2022-09-04T14:46:42.651746Z",
"structure_string": "Mo4 P4 Cl24 O8\n1.0\n13.857531 0.000000 0.000000\n0.000000 6.727193 0.000000\n0.000000 2.725497 12.541856\nMo P Cl O\n4 4 24 8\ndirect\n0.131445 0.924018 0.022661 Mo\n0.631445 0.075982 0.477339 Mo\n0.368555 0.924018 0.522661 Mo\n0.868555 0.075982 0.977339 Mo\n0.967409 0.393588 0.724226 P\n0.532591 0.393588 0.224226 P\n0.467409 0.606412 0.775774 P\n0.032591 0.606412 0.275774 P\n0.093590 0.535482 0.702615 Cl\n0.593590 0.464518 0.797385 Cl\n0.963824 0.215439 0.618030 Cl\n0.014369 0.177869 0.071381 Cl\n0.536176 0.215439 0.118030 Cl\n0.705719 0.380861 0.491682 Cl\n0.794281 0.380861 0.991682 Cl\n0.737693 0.019437 0.344226 Cl\n0.485631 0.177869 0.571381 Cl\n0.762307 0.019437 0.844226 Cl\n0.514369 0.822131 0.428619 Cl\n0.985631 0.822131 0.928619 Cl\n0.463824 0.784561 0.881970 Cl\n0.036176 0.784561 0.381970 Cl\n0.868153 0.606948 0.676259 Cl\n0.906410 0.464518 0.297385 Cl\n0.131847 0.393052 0.323741 Cl\n0.262307 0.980563 0.655774 Cl\n0.237693 0.980563 0.155774 Cl\n0.205719 0.619139 0.008318 Cl\n0.368153 0.393052 0.823741 Cl\n0.631847 0.606948 0.176259 Cl\n0.294281 0.619139 0.508318 Cl\n0.406410 0.535482 0.202615 Cl\n0.546713 0.279525 0.335288 O\n0.046713 0.720475 0.164712 O\n0.953287 0.279525 0.835288 O\n0.322840 0.086732 0.414772 O\n0.453287 0.720475 0.664712 O\n0.822840 0.913268 0.085228 O\n0.177160 0.086732 0.914772 O\n0.677160 0.913268 0.585228 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Mo",
"P",
"Cl",
"O"
],
"chemical_system": "Cl-Mo-O-P",
"density": 2.1112465575519277,
"density_atomic": 0.03421199775554765,
"volume": 1169.18048123962,
"volume_molar": 17.60242357967383,
"formula_full": "Mo4 P4 Cl24 O8",
"formula_reduced": "MoP(Cl3O)2",
"formula_anonymous": "ABC2D6",
"energy": -209.91072115000003,
"energy_per_atom": -5.24776802875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.87072115,
"band_gap": 1.0292,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9984632,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:39.909000Z",
"spacegroup": 14
},
{
"id": "mp-777374",
"created_at": "2022-09-04T14:46:42.655544Z",
"structure_string": "Li32 Ti13 Cr3 O48\n1.0\n-5.081235 0.000000 0.000000\n-0.005193 -8.829199 0.000000\n1.595274 2.852911 19.327517\nLi Ti Cr O\n32 13 3 48\ndirect\n0.990916 0.168645 0.249848 Li\n0.875400 0.377000 0.375134 Li\n0.751388 0.250135 0.000130 Li\n0.742901 0.921069 0.000396 Li\n0.988868 0.168815 0.749254 Li\n0.759527 0.580884 0.499043 Li\n0.874016 0.375771 0.875148 Li\n0.754596 0.248954 0.500045 Li\n0.741143 0.918945 0.499689 Li\n0.624927 0.124994 0.125005 Li\n0.754221 0.578471 0.999208 Li\n0.509070 0.330617 0.249946 Li\n0.626462 0.125398 0.624857 Li\n0.498738 0.999925 0.249780 Li\n0.495435 0.669816 0.250250 Li\n0.506379 0.332489 0.750619 Li\n0.376236 0.874520 0.374847 Li\n0.501023 0.999479 0.750674 Li\n0.251020 0.749186 0.999460 Li\n0.488854 0.668711 0.750745 Li\n0.243545 0.420810 0.999744 Li\n0.374511 0.873403 0.874849 Li\n0.258534 0.081408 0.500501 Li\n0.245734 0.750051 0.499879 Li\n0.124941 0.624999 0.124998 Li\n0.240721 0.419674 0.500665 Li\n0.007368 0.830523 0.250575 Li\n0.257339 0.079745 0.999734 Li\n0.125894 0.623558 0.625151 Li\n0.997344 0.500849 0.250407 Li\n0.009963 0.831692 0.749840 Li\n0.005942 0.498876 0.749622 Li\n0.872967 0.039241 0.373667 Ti\n0.872788 0.707184 0.873419 Ti\n0.879661 0.041031 0.874497 Ti\n0.626352 0.790897 0.124969 Ti\n0.623988 0.458852 0.125008 Ti\n0.622055 0.791093 0.625163 Ti\n0.626803 0.459166 0.626677 Ti\n0.376141 0.541458 0.375998 Ti\n0.372616 0.208582 0.375450 Ti\n0.379195 0.211275 0.876818 Ti\n0.124020 0.958466 0.124990 Ti\n0.126449 0.291380 0.125070 Ti\n0.118280 0.959651 0.623305 Ti\n0.877484 0.709823 0.375093 Cr\n0.371876 0.540708 0.875118 Cr\n0.131057 0.290273 0.624834 Cr\n0.962328 0.106423 0.068361 O\n0.928623 0.784446 0.068089 O\n0.928079 0.427433 0.067218 O\n0.959942 0.105064 0.567996 O\n0.821232 0.965368 0.181749 O\n0.822002 0.322556 0.182992 O\n0.929669 0.785283 0.568269 O\n0.930664 0.425063 0.568245 O\n0.787732 0.643437 0.181555 O\n0.709850 0.857244 0.318429 O\n0.821431 0.965858 0.681840 O\n0.826068 0.320328 0.681820 O\n0.680766 0.537127 0.319085 O\n0.678082 0.176514 0.317107 O\n0.786464 0.643172 0.682083 O\n0.712779 0.855885 0.818059 O\n0.462362 0.606364 0.068363 O\n0.576799 0.716635 0.430574 O\n0.572193 0.072377 0.433013 O\n0.674878 0.533069 0.818964 O\n0.677119 0.177658 0.816935 O\n0.428039 0.927296 0.067013 O\n0.428918 0.284571 0.068342 O\n0.536298 0.393824 0.432081 O\n0.465596 0.605940 0.568113 O\n0.567131 0.712095 0.930617 O\n0.571050 0.073472 0.932830 O\n0.322066 0.822426 0.182813 O\n0.321344 0.465673 0.181948 O\n0.428215 0.927633 0.567009 O\n0.419968 0.283126 0.568939 O\n0.540311 0.393264 0.931820 O\n0.287544 0.143402 0.181621 O\n0.214863 0.357326 0.318241 O\n0.323075 0.824204 0.682913 O\n0.324578 0.466340 0.681863 O\n0.168640 0.679371 0.318118 O\n0.179083 0.034075 0.318278 O\n0.285039 0.149015 0.681146 O\n0.213913 0.362808 0.819485 O\n0.074684 0.571589 0.432997 O\n0.071489 0.214091 0.431583 O\n0.176096 0.678366 0.817020 O\n0.177701 0.036302 0.817976 O\n0.036566 0.888511 0.430937 O\n0.078821 0.570729 0.932225 O\n0.070834 0.215778 0.931620 O\n0.034390 0.892979 0.931585 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Ti",
"density": 3.3864824713795554,
"density_atomic": 0.11071452032470704,
"volume": 867.0949367657303,
"volume_molar": 5.4393414182151325,
"formula_full": "Li32 Ti13 Cr3 O48",
"formula_reduced": "Li32Ti13Cr3O48",
"formula_anonymous": "A3B13C32D48",
"energy": -702.72311282,
"energy_per_atom": -7.320032425208333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -663.75011282,
"band_gap": 1.4592,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0066035,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.380000Z",
"spacegroup": 1
},
{
"id": "mp-18595",
"created_at": "2022-09-04T14:46:42.657358Z",
"structure_string": "Lu2 Cu2 B10 O20\n1.0\n-3.139558 4.276241 6.319740\n3.139558 -4.276241 6.319740\n3.139558 4.276241 -6.319740\nLu Cu B O\n2 2 10 20\ndirect\n0.250000 0.750000 0.500000 Lu\n0.750000 0.250000 0.500000 Lu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.092885 0.783594 0.076301 B\n0.250000 0.250000 0.000000 B\n0.750000 0.750000 0.000000 B\n0.292707 0.983415 0.076301 B\n0.907115 0.216406 0.923699 B\n0.707293 0.016585 0.923699 B\n0.592885 0.516585 0.309291 B\n0.207293 0.283594 0.690709 B\n0.407115 0.483415 0.690709 B\n0.792707 0.716406 0.309291 B\n0.458386 0.051962 0.282609 O\n0.269353 0.551962 0.593575 O\n0.958386 0.675777 0.406425 O\n0.769353 0.175777 0.717391 O\n0.230647 0.824223 0.282609 O\n0.541614 0.948038 0.717391 O\n0.730647 0.448038 0.406425 O\n0.041614 0.324223 0.593575 O\n0.908033 0.663139 0.944035 O\n0.719104 0.963998 0.055965 O\n0.408033 0.463998 0.244894 O\n0.219104 0.163139 0.755106 O\n0.372325 0.352472 0.724796 O\n0.627675 0.647528 0.275204 O\n0.872325 0.147528 0.019853 O\n0.127675 0.852472 0.980147 O\n0.591967 0.536002 0.755106 O\n0.780896 0.836861 0.244894 O\n0.091967 0.336861 0.055965 O\n0.280896 0.036002 0.944035 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Lu",
"Cu",
"B",
"O"
],
"chemical_system": "B-Cu-Lu-O",
"density": 4.428608524630033,
"density_atomic": 0.10018184614772473,
"volume": 339.3828453696567,
"volume_molar": 6.011209606898197,
"formula_full": "Lu2 Cu2 B10 O20",
"formula_reduced": "LuCu(BO2)5",
"formula_anonymous": "ABC5D10",
"energy": -278.68507052,
"energy_per_atom": -8.196619721176472,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -264.94507052,
"band_gap": 0.7753999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9987269,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.227000Z",
"spacegroup": 72
},
{
"id": "mp-1192982",
"created_at": "2022-09-04T14:46:42.661588Z",
"structure_string": "Ba4 Cu2 P4 O18\n1.0\n2.549043 8.096413 0.000000\n-2.549043 8.096413 0.000000\n0.000000 6.835531 10.685392\nBa Cu P O\n4 2 4 18\ndirect\n0.839570 0.366689 0.312325 Ba\n0.633311 0.160430 0.187675 Ba\n0.160430 0.633311 0.687675 Ba\n0.366689 0.839570 0.812325 Ba\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.615471 0.086153 0.529236 P\n0.913847 0.384529 0.970764 P\n0.384529 0.913847 0.470764 P\n0.086153 0.615471 0.029236 P\n0.781279 0.774328 0.593313 O\n0.225672 0.218721 0.906687 O\n0.218721 0.225672 0.406687 O\n0.774328 0.781279 0.093313 O\n0.295587 0.275665 0.580213 O\n0.724335 0.704413 0.919787 O\n0.704413 0.724335 0.419787 O\n0.275665 0.295587 0.080213 O\n0.679813 0.157970 0.579586 O\n0.842030 0.320187 0.920414 O\n0.320187 0.842030 0.420414 O\n0.157970 0.679813 0.079586 O\n0.697509 0.122254 0.386515 O\n0.877746 0.302491 0.113485 O\n0.302491 0.877746 0.613485 O\n0.122254 0.697509 0.886515 O\n0.677122 0.322878 0.750000 O\n0.322878 0.677122 0.250000 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ba",
"Cu",
"P",
"O"
],
"chemical_system": "Ba-Cu-O-P",
"density": 4.09733214228087,
"density_atomic": 0.06348450845856721,
"volume": 441.05248161878797,
"volume_molar": 9.486000453055906,
"formula_full": "Ba4 Cu2 P4 O18",
"formula_reduced": "Ba2CuP2O9",
"formula_anonymous": "AB2C2D9",
"energy": -197.63909996,
"energy_per_atom": -7.058539284285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.27309996,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0964993,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:39.109000Z",
"spacegroup": 15
}
]
}