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_stable&page=12147",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=12145",
"results": [
{
"id": "mp-20593",
"created_at": "2022-09-04T14:46:18.878861Z",
"structure_string": "V4 O8\n1.0\n3.669888 0.000000 1.170752\n-1.835047 6.067163 -0.585055\n-3.679244 0.000338 5.195848\nV O\n4 8\ndirect\n0.002821 0.299207 0.706436 V\n0.997179 0.700793 0.293564 V\n0.296356 0.293513 0.299200 V\n0.703644 0.706487 0.700800 V\n0.844750 0.002433 0.687066 O\n0.157613 0.312841 0.002384 O\n0.155250 0.997567 0.312934 O\n0.842387 0.687159 0.997616 O\n0.498555 0.647630 0.349480 O\n0.501445 0.352370 0.650520 O\n0.850925 0.349540 0.352310 O\n0.149075 0.650460 0.647690 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"V",
"O"
],
"chemical_system": "O-V",
"density": 3.884410335640979,
"density_atomic": 0.08461194070522807,
"volume": 141.82395416039117,
"volume_molar": 7.117365125780527,
"formula_full": "V4 O8",
"formula_reduced": "VO2",
"formula_anonymous": "AB2",
"energy": -104.67632776,
"energy_per_atom": -8.723027313333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.38032776,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0001094,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.166000Z",
"spacegroup": 139
},
{
"id": "mp-756438",
"created_at": "2022-09-04T14:46:17.256339Z",
"structure_string": "Mn3 Ni3 Te2 O16\n1.0\n5.881179 0.039924 -0.086128\n-2.906015 5.033234 0.000022\n-0.138191 -0.079735 9.189316\nMn Ni Te O\n3 3 2 16\ndirect\n0.171663 0.833995 0.211311 Mn\n0.171672 0.337684 0.211306 Mn\n0.337077 0.168538 0.713312 Mn\n0.662043 0.831044 0.210787 Ni\n0.832484 0.663802 0.710223 Ni\n0.832492 0.168702 0.710230 Ni\n0.342997 0.671503 0.490228 Te\n0.672776 0.336399 0.984865 Te\n0.178744 0.833818 0.596194 O\n0.039864 0.519925 0.336631 O\n0.313945 0.656988 0.107826 O\n0.015815 0.007913 0.305143 O\n0.008483 0.004247 0.802721 O\n0.178743 0.344929 0.596196 O\n0.467403 0.961693 0.346375 O\n0.467421 0.505753 0.346370 O\n0.342150 0.171080 0.101745 O\n0.675376 0.837701 0.592047 O\n0.501123 0.469051 0.846730 O\n0.501141 0.032085 0.846730 O\n0.657318 0.328666 0.614141 O\n0.835396 0.663193 0.095205 O\n0.958469 0.479260 0.844203 O\n0.835403 0.172231 0.095201 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Mn",
"Ni",
"Te",
"O"
],
"chemical_system": "Mn-Ni-O-Te",
"density": 5.1828106060719055,
"density_atomic": 0.0879112991399063,
"volume": 273.0024494553907,
"volume_molar": 6.850246576854785,
"formula_full": "Mn3 Ni3 Te2 O16",
"formula_reduced": "Mn3Ni3(TeO8)2",
"formula_anonymous": "A2B3C3D16",
"energy": -164.29671511,
"energy_per_atom": -6.845696462916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.67771511,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.999658,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.026000Z",
"spacegroup": 8
},
{
"id": "mp-772658",
"created_at": "2022-09-04T14:46:17.295924Z",
"structure_string": "Li9 Mn7 V12 O48\n1.0\n5.024009 0.000000 0.000000\n-0.042501 10.252855 0.000000\n-0.174002 -0.064630 17.079664\nLi Mn V O\n9 7 12 48\ndirect\n0.245239 0.420376 0.965562 Li\n0.260955 0.743956 0.305625 Li\n0.254825 0.259017 0.798873 Li\n0.254538 0.583446 0.468344 Li\n0.401114 0.746668 0.749198 Li\n0.597206 0.251230 0.250670 Li\n0.747679 0.083941 0.532826 Li\n0.747781 0.742711 0.202355 Li\n0.745855 0.250021 0.697036 Li\n0.096518 0.251790 0.253315 Mn\n0.239474 0.069040 0.974189 Mn\n0.266051 0.935651 0.476066 Mn\n0.731692 0.435659 0.523748 Mn\n0.756967 0.565279 0.026146 Mn\n0.744245 0.924416 0.028233 Mn\n0.901223 0.746988 0.745865 Mn\n0.208923 0.742539 0.942676 V\n0.220550 0.024150 0.660090 V\n0.207589 0.474691 0.651828 V\n0.280603 0.528176 0.155597 V\n0.291748 0.974498 0.157919 V\n0.270406 0.253351 0.444552 V\n0.728178 0.753077 0.554711 V\n0.698730 0.026774 0.841426 V\n0.726437 0.473720 0.842026 V\n0.784710 0.525176 0.342237 V\n0.790624 0.975799 0.346606 V\n0.784164 0.250111 0.057573 V\n0.063050 0.234309 0.994840 O\n0.054833 0.611642 0.370372 O\n0.082155 0.890926 0.378769 O\n0.099324 0.629039 0.207866 O\n0.103085 0.878165 0.209810 O\n0.101352 0.108522 0.466809 O\n0.050129 0.374950 0.467557 O\n0.078833 0.005526 0.071388 O\n0.069145 0.494550 0.072827 O\n0.130333 0.746642 0.845454 O\n0.134168 0.621687 0.703818 O\n0.136634 0.875673 0.708982 O\n0.332463 0.124225 0.205586 O\n0.323310 0.376195 0.203750 O\n0.327305 0.253895 0.342129 O\n0.418403 0.988996 0.573487 O\n0.423984 0.509934 0.571389 O\n0.402095 0.891590 0.966118 O\n0.435714 0.624677 0.966472 O\n0.423515 0.113684 0.720412 O\n0.390102 0.375887 0.705984 O\n0.409168 0.110738 0.880830 O\n0.447790 0.393710 0.869096 O\n0.439176 0.767196 0.494162 O\n0.558331 0.266985 0.505560 O\n0.577962 0.608842 0.120974 O\n0.581427 0.888308 0.124475 O\n0.586959 0.617735 0.285183 O\n0.612190 0.879822 0.287486 O\n0.558412 0.117223 0.036239 O\n0.602049 0.390279 0.035165 O\n0.574314 0.007919 0.427286 O\n0.580826 0.488052 0.426827 O\n0.672473 0.754301 0.656936 O\n0.666707 0.623627 0.790210 O\n0.671840 0.874373 0.796540 O\n0.866196 0.122146 0.295890 O\n0.863657 0.375915 0.290999 O\n0.868469 0.244748 0.154835 O\n0.919124 0.518025 0.929922 O\n0.913066 0.987839 0.931148 O\n0.898544 0.608743 0.533226 O\n0.948455 0.875625 0.531876 O\n0.909296 0.121169 0.796527 O\n0.916345 0.374591 0.788549 O\n0.951897 0.111228 0.632783 O\n0.913913 0.390058 0.619620 O\n0.927459 0.737843 0.008542 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Li",
"Mn",
"V",
"O"
],
"chemical_system": "Li-Mn-O-V",
"density": 3.4470512726194995,
"density_atomic": 0.0863851407778367,
"volume": 879.7809358840433,
"volume_molar": 6.971269255076637,
"formula_full": "Li9 Mn7 V12 O48",
"formula_reduced": "Li9Mn7V12O48",
"formula_anonymous": "A7B9C12D48",
"energy": -595.54076629,
"energy_per_atom": -7.836062714342105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -530.48876629,
"band_gap": 0.1233999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.9990348,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.753000Z",
"spacegroup": 1
},
{
"id": "mp-1096187",
"created_at": "2022-09-04T14:46:17.302754Z",
"structure_string": "Ti2 V1 Mo1\n1.0\n-4.783034 5.103175 7.202533\n4.783034 -5.103175 7.202533\n4.783034 5.103175 -7.202533\nTi V Mo\n2 1 1\ndirect\n0.000000 0.275137 0.275137 Ti\n0.000000 0.724863 0.724863 Ti\n0.000000 0.000000 0.000000 V\n0.000000 0.500000 0.500000 Mo\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"V",
"Mo"
],
"chemical_system": "Mo-Ti-V",
"density": 0.5728995260549873,
"density_atomic": 0.0056881470284177145,
"volume": 703.2167030873478,
"volume_molar": 105.87174926937838,
"formula_full": "Ti2 V1 Mo1",
"formula_reduced": "Ti2VMo",
"formula_anonymous": "ABC2",
"energy": -20.63200474,
"energy_per_atom": -5.158001185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.63200474,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.453287,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.121000Z",
"spacegroup": 71
},
{
"id": "mp-1042479",
"created_at": "2022-09-04T14:46:17.306439Z",
"structure_string": "Ba1 Y1 Cu1 W1 O5\n1.0\n4.036774 0.000000 0.000000\n0.000000 4.036774 0.000000\n0.000000 0.000000 8.002694\nBa Y Cu W O\n1 1 1 1 5\ndirect\n0.000000 0.000000 0.997126 Ba\n0.000000 0.000000 0.433555 Y\n0.500000 0.500000 0.288786 Cu\n0.500000 0.500000 0.677406 W\n0.000000 0.500000 0.644799 O\n0.500000 0.000000 0.644799 O\n0.000000 0.500000 0.283768 O\n0.500000 0.000000 0.283768 O\n0.500000 0.500000 0.933909 O\n",
"nsites": 9,
"nelements": 5,
"elements": [
"Ba",
"Y",
"Cu",
"W",
"O"
],
"chemical_system": "Ba-Cu-O-W-Y",
"density": 7.049406098808905,
"density_atomic": 0.06901403605856,
"volume": 130.40825481302517,
"volume_molar": 8.725965186110944,
"formula_full": "Ba1 Y1 Cu1 W1 O5",
"formula_reduced": "BaYCuWO5",
"formula_anonymous": "ABCDE5",
"energy": -71.31586096,
"energy_per_atom": -7.92398455111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.44286096,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.3212817,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.636000Z",
"spacegroup": 99
},
{
"id": "mp-1219088",
"created_at": "2022-09-04T14:46:17.310412Z",
"structure_string": "Sm1 Co3 Ni2\n1.0\n0.000000 0.000000 -4.040514\n-4.923376 0.001366 0.000000\n-2.462871 4.263085 0.000000\nSm Co Ni\n1 3 2\ndirect\n0.000000 0.999986 0.000014 Sm\n0.500000 0.499998 0.500002 Co\n0.500000 0.499992 0.000020 Co\n0.500000 0.999980 0.500008 Co\n0.000000 0.333101 0.333157 Ni\n0.000000 0.666843 0.666899 Ni\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Sm",
"Co",
"Ni"
],
"chemical_system": "Co-Ni-Sm",
"density": 8.705870180221272,
"density_atomic": 0.07076153686193677,
"volume": 84.79182711515486,
"volume_molar": 8.510471969750789,
"formula_full": "Sm1 Co3 Ni2",
"formula_reduced": "SmCo3Ni2",
"formula_anonymous": "AB2C3",
"energy": -38.51896509,
"energy_per_atom": -6.419827515000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.51896509,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.8978068,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.479000Z",
"spacegroup": 191
},
{
"id": "mp-1210196",
"created_at": "2022-09-04T14:46:17.312942Z",
"structure_string": "Nb2 Ge1 As2\n1.0\n2.743640 0.000000 0.000000\n0.000000 2.743640 0.000000\n0.000000 0.000000 14.585915\nNb Ge As\n2 1 2\ndirect\n0.500000 0.500000 0.180162 Nb\n0.500000 0.500000 0.819838 Nb\n0.500000 0.500000 0.000000 Ge\n0.500000 0.500000 0.637321 As\n0.500000 0.500000 0.362679 As\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Nb",
"Ge",
"As"
],
"chemical_system": "As-Ge-Nb",
"density": 6.17498987771899,
"density_atomic": 0.04553885158213402,
"volume": 109.79635687522739,
"volume_molar": 13.224182320756263,
"formula_full": "Nb2 Ge1 As2",
"formula_reduced": "Nb2GeAs2",
"formula_anonymous": "AB2C2",
"energy": -31.81736868,
"energy_per_atom": -6.363473736,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.81736868,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028418,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.212000Z",
"spacegroup": 123
},
{
"id": "mp-1199010",
"created_at": "2022-09-04T14:46:17.316213Z",
"structure_string": "Zn2 P4 H6 C8 N2 O16\n1.0\n4.997401 0.000000 7.426192\n4.997401 0.000000 -7.426192\n-4.997401 8.016008 0.000000\nZn P H C N O\n2 4 6 8 2 16\ndirect\n0.515423 0.484577 0.000000 Zn\n0.265423 0.734577 0.500000 Zn\n0.258366 0.548498 0.743084 P\n0.451502 0.741634 0.256916 P\n0.265282 0.055414 0.756916 P\n0.944586 0.734718 0.243084 P\n0.275004 0.724996 0.000000 H\n0.025004 0.974996 0.500000 H\n0.111079 0.258801 0.677746 H\n0.741199 0.888921 0.322254 H\n0.183332 0.831054 0.822254 H\n0.168946 0.816668 0.177746 H\n0.618640 0.496190 0.476483 C\n0.503810 0.381360 0.523517 C\n0.892157 0.269708 0.023517 C\n0.730292 0.107843 0.976483 C\n0.619417 0.329971 0.622276 C\n0.670029 0.380583 0.377724 C\n0.747142 0.957696 0.877724 C\n0.042304 0.252858 0.122276 C\n0.668847 0.331153 0.500000 N\n0.918847 0.081153 0.000000 N\n0.439204 0.554780 0.826338 O\n0.445220 0.560796 0.173662 O\n0.362865 0.978442 0.673662 O\n0.021558 0.637135 0.326338 O\n0.407481 0.226713 0.919327 O\n0.773287 0.592519 0.080673 O\n0.238154 0.557386 0.580673 O\n0.442614 0.761846 0.419327 O\n0.248837 0.704523 0.861245 O\n0.295477 0.751163 0.138755 O\n0.137592 0.093278 0.638755 O\n0.906722 0.862408 0.361245 O\n0.093394 0.368085 0.707897 O\n0.631915 0.906606 0.292103 O\n0.135497 0.910188 0.792103 O\n0.089812 0.864503 0.207897 O\n",
"nsites": 38,
"nelements": 6,
"elements": [
"Zn",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P-Zn",
"density": 1.7885745026331341,
"density_atomic": 0.06386826023130494,
"volume": 594.974716116885,
"volume_molar": 9.429003918676111,
"formula_full": "Zn2 P4 H6 C8 N2 O16",
"formula_reduced": "ZnP2H3C4NO8",
"formula_anonymous": "ABC2D3E4F8",
"energy": -245.21909151000003,
"energy_per_atom": -6.4531339871052635,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -232.43109151,
"band_gap": 0.0153,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0074963,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.665000Z",
"spacegroup": 43
},
{
"id": "mp-756494",
"created_at": "2022-09-04T14:46:17.319171Z",
"structure_string": "Na6 Ge2 P2 C2 O14\n1.0\n6.883536 0.000000 0.000000\n0.000000 5.487095 0.000000\n0.000000 0.878441 9.217262\nNa Ge P C O\n6 2 2 2 14\ndirect\n0.528554 0.999438 0.015127 Na\n0.816090 0.514883 0.157887 Na\n0.532180 0.484927 0.500364 Na\n0.032180 0.515073 0.499636 Na\n0.316090 0.485117 0.842113 Na\n0.028554 0.000562 0.984873 Na\n0.253790 0.080624 0.327143 Ge\n0.753790 0.919376 0.672857 Ge\n0.750318 0.013889 0.329905 P\n0.250318 0.986111 0.670095 P\n0.267766 0.485817 0.136657 C\n0.767766 0.514183 0.863343 C\n0.278286 0.696281 0.066570 O\n0.243906 0.288457 0.071635 O\n0.852990 0.918792 0.200040 O\n0.529485 0.045756 0.284642 O\n0.280054 0.455577 0.281524 O\n0.823310 0.262381 0.374018 O\n0.768670 0.811929 0.463399 O\n0.268670 0.188071 0.536601 O\n0.323310 0.737619 0.625982 O\n0.780054 0.544423 0.718476 O\n0.029485 0.954244 0.715358 O\n0.352990 0.081208 0.799960 O\n0.743906 0.711543 0.928365 O\n0.778286 0.303719 0.933430 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Na",
"Ge",
"P",
"C",
"O"
],
"chemical_system": "C-Ge-Na-O-P",
"density": 2.8292997903704364,
"density_atomic": 0.07468224215169723,
"volume": 348.14166327770226,
"volume_molar": 8.063685002610947,
"formula_full": "Na6 Ge2 P2 C2 O14",
"formula_reduced": "Na3GePCO7",
"formula_anonymous": "ABCD3E7",
"energy": -173.32830448,
"energy_per_atom": -6.66647324923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.71030448,
"band_gap": 4.187900000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022616,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.792000Z",
"spacegroup": 4
},
{
"id": "mp-24827",
"created_at": "2022-09-04T14:46:17.320822Z",
"structure_string": "K4 V4 B4 P8 H4 O36\n1.0\n5.170747 -0.000156 0.886995\n0.444457 8.193419 8.931483\n-0.465490 -8.214288 8.051951\nK V B P H O\n4 4 4 8 4 36\ndirect\n0.278227 0.781524 0.106903 K\n0.278905 0.281254 0.606917 K\n0.720954 0.218710 0.893273 K\n0.721681 0.718538 0.393299 K\n0.267368 0.000783 0.804845 V\n0.732719 0.499249 0.695067 V\n0.266445 0.500395 0.304854 V\n0.733454 0.999568 0.195091 V\n0.874866 0.643958 0.911071 B\n0.876022 0.143259 0.410878 B\n0.123860 0.356631 0.089021 B\n0.125207 0.856090 0.589081 B\n0.783477 0.874783 0.938699 P\n0.782886 0.374002 0.438632 P\n0.217189 0.125919 0.061244 P\n0.216482 0.625303 0.561348 P\n0.197262 0.442800 0.860756 P\n0.198668 0.942205 0.360671 P\n0.801278 0.557708 0.139454 P\n0.802738 0.057277 0.639201 P\n0.529580 0.664938 0.831472 H\n0.531147 0.164971 0.330675 H\n0.469025 0.335008 0.168757 H\n0.470586 0.835165 0.668642 H\n0.446066 0.425736 0.780996 O\n0.447636 0.925449 0.280968 O\n0.552281 0.574491 0.219110 O\n0.553928 0.074363 0.718966 O\n0.705544 0.624655 0.818958 O\n0.706267 0.123662 0.318963 O\n0.293706 0.376012 0.180949 O\n0.294603 0.875425 0.681169 O\n0.941721 0.756693 0.905202 O\n0.941668 0.256096 0.404471 O\n0.057943 0.243808 0.095161 O\n0.058372 0.743357 0.595103 O\n0.757896 0.878418 0.073356 O\n0.757802 0.377321 0.573313 O\n0.241614 0.122535 0.926561 O\n0.242320 0.621789 0.426707 O\n0.025210 0.600244 0.193993 O\n0.026977 0.099901 0.693444 O\n0.973054 0.400205 0.806434 O\n0.974563 0.899705 0.306261 O\n0.267684 0.373972 0.974363 O\n0.269186 0.873366 0.474344 O\n0.730963 0.626645 0.025816 O\n0.732153 0.126060 0.525554 O\n0.511851 0.886921 0.892148 O\n0.511070 0.385998 0.392222 O\n0.489371 0.114220 0.107290 O\n0.487985 0.613062 0.608075 O\n0.123353 0.568923 0.893973 O\n0.124498 0.068355 0.393972 O\n0.875428 0.431596 0.106121 O\n0.876690 0.931133 0.606088 O\n0.057632 0.539056 0.615141 O\n0.059639 0.039407 0.115699 O\n0.941113 0.460402 0.384543 O\n0.942187 0.960985 0.884711 O\n",
"nsites": 60,
"nelements": 6,
"elements": [
"K",
"V",
"B",
"P",
"H",
"O"
],
"chemical_system": "B-H-K-O-P-V",
"density": 2.8370417435224153,
"density_atomic": 0.08326031564059566,
"volume": 720.631426128602,
"volume_molar": 7.232906473709972,
"formula_full": "K4 V4 B4 P8 H4 O36",
"formula_reduced": "KVBP2HO9",
"formula_anonymous": "ABCDE2F9",
"energy": -459.5627668,
"energy_per_atom": -7.659379446666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -428.0307668,
"band_gap": 1.7431,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.8e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:28.114000Z",
"spacegroup": 2
},
{
"id": "mp-695277",
"created_at": "2022-09-04T14:46:17.330942Z",
"structure_string": "Ba4 La4 Ti4 Cu4 O24\n1.0\n3.957412 0.000000 0.000000\n0.000000 5.614193 0.000000\n0.000000 0.000000 22.265810\nBa La Ti Cu O\n4 4 4 4 24\ndirect\n0.000000 0.750000 0.805757 Ba\n0.000000 0.250000 0.935994 Ba\n0.000000 0.750000 0.064006 Ba\n0.000000 0.250000 0.194243 Ba\n0.000000 0.750000 0.319033 La\n0.000000 0.250000 0.438473 La\n0.000000 0.750000 0.561527 La\n0.000000 0.250000 0.680967 La\n0.500000 0.750000 0.935631 Ti\n0.500000 0.250000 0.807770 Ti\n0.500000 0.750000 0.192230 Ti\n0.500000 0.250000 0.064369 Ti\n0.500000 0.750000 0.438958 Cu\n0.500000 0.250000 0.317118 Cu\n0.500000 0.250000 0.561042 Cu\n0.500000 0.750000 0.682882 Cu\n0.000000 0.250000 0.806058 O\n0.000000 0.750000 0.935872 O\n0.000000 0.250000 0.064128 O\n0.000000 0.750000 0.193942 O\n0.000000 0.250000 0.323112 O\n0.000000 0.750000 0.436701 O\n0.000000 0.250000 0.563299 O\n0.000000 0.750000 0.676888 O\n0.500000 0.501389 0.871379 O\n0.500000 0.000000 0.000000 O\n0.500000 0.498611 0.128621 O\n0.500000 0.985596 0.256899 O\n0.500000 0.499025 0.378466 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500975 0.621534 O\n0.500000 0.014404 0.743101 O\n0.500000 0.998611 0.871379 O\n0.500000 0.500000 0.000000 O\n0.500000 0.001389 0.128621 O\n0.500000 0.514404 0.256899 O\n0.500000 0.000975 0.378466 O\n0.500000 0.999025 0.621534 O\n0.500000 0.500000 0.500000 O\n0.500000 0.485596 0.743101 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"La",
"Ti",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-La-O-Ti",
"density": 6.493754666400866,
"density_atomic": 0.08085798004934346,
"volume": 494.694524592255,
"volume_molar": 7.447800150739603,
"formula_full": "Ba4 La4 Ti4 Cu4 O24",
"formula_reduced": "BaLaTiCuO6",
"formula_anonymous": "ABCDE6",
"energy": -311.1213123,
"energy_per_atom": -7.7780328075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -294.6333123,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0560365,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.913000Z",
"spacegroup": 51
},
{
"id": "mp-695172",
"created_at": "2022-09-04T14:46:17.334751Z",
"structure_string": "Cs1 Mg12 Al25 Si29 O108\n1.0\n-9.839643 0.000000 0.000000\n4.887377 8.680838 0.000000\n0.004010 -0.000068 -28.367305\nCs Mg Al Si O\n1 12 25 29 108\ndirect\n0.004723 0.009454 0.083347 Cs\n0.329767 0.659636 0.916339 Mg\n0.330395 0.665141 0.416773 Mg\n0.328812 0.658490 0.749997 Mg\n0.330379 0.665130 0.583248 Mg\n0.329113 0.659796 0.250252 Mg\n0.331659 0.664003 0.083337 Mg\n0.665773 0.331805 0.916397 Mg\n0.666708 0.332559 0.750029 Mg\n0.667123 0.329862 0.583158 Mg\n0.667088 0.329755 0.416847 Mg\n0.666536 0.331500 0.250221 Mg\n0.661846 0.323307 0.083271 Mg\n0.266355 0.898789 0.499991 Al\n0.499952 0.999874 0.083441 Al\n0.500189 0.496841 0.916720 Al\n0.499269 0.500015 0.583553 Al\n0.501052 0.497645 0.250663 Al\n0.500717 0.497063 0.749569 Al\n0.499295 0.500040 0.416478 Al\n0.500926 0.497441 0.083182 Al\n0.377482 0.266524 0.833153 Al\n0.379019 0.264936 0.167081 Al\n0.996753 0.497572 0.916251 Al\n0.995937 0.496924 0.582639 Al\n0.996570 0.497221 0.750136 Al\n0.995927 0.496946 0.417397 Al\n0.996654 0.496944 0.250063 Al\n0.996509 0.497354 0.083376 Al\n0.364790 0.102869 0.999712 Al\n0.359797 0.099210 0.666437 Al\n0.359292 0.099314 0.333818 Al\n0.886102 0.264609 0.999614 Al\n0.890465 0.266641 0.333222 Al\n0.890520 0.266878 0.666930 Al\n0.741390 0.099928 0.833070 Al\n0.740928 0.100196 0.500025 Al\n0.738682 0.103459 0.166958 Al\n0.267835 0.896630 0.833076 Si\n0.267213 0.892827 0.166962 Si\n0.499873 0.999552 0.750157 Si\n0.502246 0.999882 0.416143 Si\n0.103491 0.730457 0.999879 Si\n0.101508 0.728221 0.666391 Si\n0.101561 0.728332 0.333707 Si\n0.625428 0.893092 0.999708 Si\n0.631254 0.897342 0.667626 Si\n0.631567 0.897259 0.332640 Si\n0.626448 0.728636 0.833216 Si\n0.624585 0.729240 0.500007 Si\n0.626594 0.730332 0.166801 Si\n0.111195 0.379367 0.833251 Si\n0.111702 0.379037 0.500006 Si\n0.112046 0.378912 0.166815 Si\n0.732621 0.628027 0.666008 Si\n0.733889 0.629195 0.999553 Si\n0.732858 0.628110 0.334123 Si\n0.268410 0.379440 0.666645 Si\n0.266724 0.379131 0.999878 Si\n0.268265 0.379540 0.333412 Si\n0.897358 0.631147 0.833211 Si\n0.892225 0.626831 0.500000 Si\n0.895818 0.629569 0.167118 Si\n0.376159 0.270201 0.500004 Si\n0.500181 0.999351 0.915669 Si\n0.502209 0.999829 0.583920 Si\n0.499279 0.999349 0.250708 Si\n0.213273 0.912948 0.001111 O\n0.215922 0.909086 0.666541 O\n0.215773 0.909090 0.333550 O\n0.083865 0.765808 0.833228 O\n0.070548 0.763322 0.499995 O\n0.079504 0.769593 0.168323 O\n0.353759 0.868550 0.881375 O\n0.353920 0.869120 0.784665 O\n0.358906 0.870746 0.551426 O\n0.358860 0.870723 0.448589 O\n0.352085 0.869886 0.216727 O\n0.347391 0.856852 0.120822 O\n0.517857 0.869972 0.949876 O\n0.520028 0.871987 0.619543 O\n0.516429 0.868488 0.284627 O\n0.516652 0.869086 0.715885 O\n0.520131 0.872003 0.380621 O\n0.509522 0.856977 0.045836 O\n0.133309 0.650644 0.713934 O\n0.133019 0.651107 0.047202 O\n0.134151 0.651811 0.952484 O\n0.132528 0.649029 0.380865 O\n0.132489 0.649024 0.619191 O\n0.133238 0.650524 0.286185 O\n0.693258 0.909345 0.833216 O\n0.694171 0.910082 0.500010 O\n0.699403 0.912995 0.165580 O\n0.690270 0.769621 0.998332 O\n0.682543 0.764289 0.666561 O\n0.682769 0.764226 0.333551 O\n0.141544 0.493033 0.879928 O\n0.141914 0.489663 0.546885 O\n0.141530 0.492642 0.213339 O\n0.141175 0.493019 0.786658 O\n0.141941 0.489664 0.453128 O\n0.140283 0.490412 0.119823 O\n0.516469 0.650439 0.880537 O\n0.514097 0.651475 0.547322 O\n0.517619 0.651785 0.214215 O\n0.516590 0.650318 0.785902 O\n0.514114 0.651500 0.452687 O\n0.517939 0.651307 0.119478 O\n0.350904 0.492763 0.953375 O\n0.351981 0.493272 0.713125 O\n0.350190 0.492928 0.619783 O\n0.350221 0.493016 0.380242 O\n0.351712 0.493500 0.286889 O\n0.349985 0.490656 0.046840 O\n0.774486 0.695352 0.833260 O\n0.763936 0.685412 0.499996 O\n0.775498 0.697502 0.166270 O\n0.081722 0.311524 0.001077 O\n0.085213 0.315822 0.666868 O\n0.085115 0.315739 0.333154 O\n0.921830 0.697324 0.000415 O\n0.919452 0.693446 0.666005 O\n0.919598 0.693561 0.334059 O\n0.231203 0.315541 0.833276 O\n0.229414 0.310966 0.165624 O\n0.238518 0.317928 0.500005 O\n0.658703 0.522732 0.952747 O\n0.658144 0.523115 0.713106 O\n0.656403 0.520937 0.618789 O\n0.658473 0.523342 0.286993 O\n0.660364 0.527697 0.047229 O\n0.656437 0.520916 0.381286 O\n0.494645 0.348682 0.883245 O\n0.486295 0.348989 0.547436 O\n0.494333 0.348146 0.217389 O\n0.495060 0.348675 0.783048 O\n0.486273 0.348982 0.452572 O\n0.493739 0.349449 0.116912 O\n0.866144 0.525714 0.880285 O\n0.858958 0.516238 0.546617 O\n0.864372 0.523135 0.213954 O\n0.866042 0.525455 0.786207 O\n0.858956 0.516278 0.453379 O\n0.867886 0.528136 0.119428 O\n0.307513 0.241228 0.999313 O\n0.318481 0.247795 0.666388 O\n0.318307 0.248003 0.333644 O\n0.300211 0.067525 0.833181 O\n0.308908 0.088778 0.499997 O\n0.294146 0.063536 0.165658 O\n0.854032 0.348707 0.716946 O\n0.856146 0.348830 0.383382 O\n0.854359 0.348838 0.283307 O\n0.854118 0.347964 0.949294 O\n0.856187 0.348846 0.616689 O\n0.855979 0.349434 0.049783 O\n0.481846 0.124026 0.616664 O\n0.475715 0.119225 0.948205 O\n0.477572 0.120163 0.283801 O\n0.477751 0.119454 0.716710 O\n0.481751 0.124029 0.383451 O\n0.486102 0.133991 0.047652 O\n0.642766 0.120592 0.882854 O\n0.641961 0.120172 0.783261 O\n0.644976 0.122523 0.550530 O\n0.645035 0.122550 0.449507 O\n0.643351 0.119481 0.218337 O\n0.647964 0.133979 0.118994 O\n0.930026 0.248195 0.833280 O\n0.934724 0.241495 0.500007 O\n0.933684 0.241439 0.167356 O\n0.769025 0.063505 0.001016 O\n0.769591 0.068119 0.667710 O\n0.769744 0.068015 0.332445 O\n",
"nsites": 175,
"nelements": 5,
"elements": [
"Cs",
"Mg",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Cs-Mg-O-Si",
"density": 2.495586114718589,
"density_atomic": 0.07222357423828754,
"volume": 2423.0315633870705,
"volume_molar": 8.338192651794172,
"formula_full": "Cs1 Mg12 Al25 Si29 O108",
"formula_reduced": "CsMg12Al25Si29O108",
"formula_anonymous": "AB12C25D29E108",
"energy": -1384.3103509,
"energy_per_atom": -7.910344862285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1310.1143509,
"band_gap": 4.346,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.46e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.665000Z",
"spacegroup": 1
}
]
}