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=-density_atomic&page=1775",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-density_atomic&page=1773",
"results": [
{
"id": "mp-697726",
"created_at": "2022-09-04T14:44:53.649743Z",
"structure_string": "Li4 Co2 P4 O14\n1.0\n5.060204 0.000000 0.000000\n-0.114257 7.002924 0.000000\n-0.163683 -3.222356 7.539413\nLi Co P O\n4 2 4 14\ndirect\n0.237378 0.812898 0.429530 Li\n0.708175 0.152238 0.995275 Li\n0.291825 0.847762 0.004725 Li\n0.762622 0.187102 0.570470 Li\n0.780322 0.761371 0.721664 Co\n0.219678 0.238629 0.278336 Co\n0.286801 0.454691 0.695011 P\n0.226801 0.122248 0.822166 P\n0.773199 0.877752 0.177834 P\n0.713199 0.545309 0.304989 P\n0.854001 0.339542 0.218483 O\n0.133471 0.294918 0.534578 O\n0.072872 0.920128 0.217770 O\n0.866529 0.705082 0.465422 O\n0.927128 0.079872 0.782230 O\n0.580905 0.478902 0.663310 O\n0.399385 0.977856 0.676568 O\n0.714226 0.640175 0.152546 O\n0.419095 0.521098 0.336690 O\n0.690758 0.869575 0.993194 O\n0.600615 0.022144 0.323432 O\n0.309242 0.130425 0.006806 O\n0.145999 0.660458 0.781517 O\n0.285774 0.359825 0.847454 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 3.067370774222684,
"density_atomic": 0.08983100715657687,
"volume": 267.1683281716704,
"volume_molar": 6.703855328598636,
"formula_full": "Li4 Co2 P4 O14",
"formula_reduced": "Li2CoP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -172.70058996,
"energy_per_atom": -7.195857915,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.80658996,
"band_gap": 3.0108,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9999751,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.646000Z",
"spacegroup": 2
},
{
"id": "mp-1221725",
"created_at": "2022-09-04T14:47:36.289787Z",
"structure_string": "Mn4 Cu1\n1.0\n10.378159 -1.245781 0.000000\n10.378159 1.245781 0.000000\n10.228617 0.000000 2.152568\nMn Cu\n4 1\ndirect\n0.596347 0.596347 0.596347 Mn\n0.200977 0.200977 0.200977 Mn\n0.799023 0.799023 0.799023 Mn\n0.403653 0.403653 0.403653 Mn\n0.000000 0.000000 0.000000 Cu\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Mn",
"Cu"
],
"chemical_system": "Cu-Mn",
"density": 8.451698257273716,
"density_atomic": 0.08982993922505614,
"volume": 55.660730076564015,
"volume_molar": 6.703935026508681,
"formula_full": "Mn4 Cu1",
"formula_reduced": "Mn4Cu",
"formula_anonymous": "AB4",
"energy": -40.07001778,
"energy_per_atom": -8.014003556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.07001778,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0339213,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:15.218000Z",
"spacegroup": 166
},
{
"id": "mp-1194286",
"created_at": "2022-09-04T14:40:13.848981Z",
"structure_string": "Mg2 Al4 P4 O20\n1.0\n7.499565 0.000000 0.000000\n0.000000 7.089585 0.000000\n0.000000 3.431139 6.281237\nMg Al P O\n2 4 4 20\ndirect\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.232288 0.227322 0.267640 Al\n0.732288 0.272678 0.732360 Al\n0.767712 0.772678 0.732360 Al\n0.267712 0.727322 0.267640 Al\n0.385653 0.008842 0.748421 P\n0.885653 0.491158 0.251579 P\n0.614347 0.991158 0.251579 P\n0.114347 0.508842 0.748421 P\n0.509187 0.817580 0.783159 O\n0.009187 0.682420 0.216841 O\n0.490813 0.182420 0.216841 O\n0.990813 0.317580 0.783159 O\n0.496387 0.195724 0.733990 O\n0.996387 0.304276 0.266010 O\n0.503613 0.804276 0.266010 O\n0.003613 0.695724 0.733990 O\n0.243535 0.419303 0.946531 O\n0.743535 0.080697 0.053469 O\n0.756465 0.580697 0.053469 O\n0.256465 0.919303 0.946531 O\n0.234886 0.577761 0.555102 O\n0.734886 0.922239 0.444898 O\n0.765114 0.422239 0.444898 O\n0.265114 0.077761 0.555102 O\n0.327803 0.492958 0.229147 O\n0.827803 0.007042 0.770853 O\n0.672197 0.507042 0.770853 O\n0.172197 0.992958 0.229147 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Mg",
"Al",
"P",
"O"
],
"chemical_system": "Al-Mg-O-P",
"density": 2.985393638494444,
"density_atomic": 0.08982954233994236,
"volume": 333.9658559816642,
"volume_molar": 6.703964645851566,
"formula_full": "Mg2 Al4 P4 O20",
"formula_reduced": "MgAl2(PO5)2",
"formula_anonymous": "AB2C2D10",
"energy": -222.81165409,
"energy_per_atom": -7.427055136333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -209.07165409,
"band_gap": 0.1615000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0018178,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.896000Z",
"spacegroup": 14
},
{
"id": "mp-753874",
"created_at": "2022-09-04T14:44:22.274617Z",
"structure_string": "Li4 Si4 Ni2 O12\n1.0\n4.726752 0.000000 0.000000\n0.000000 5.401312 0.000000\n0.000000 0.351781 9.592750\nLi Si Ni O\n4 4 2 12\ndirect\n0.186667 0.673903 0.676569 Li\n0.702240 0.840548 0.523204 Li\n0.202240 0.159452 0.476796 Li\n0.686667 0.326097 0.323431 Li\n0.224811 0.145336 0.818587 Si\n0.719848 0.313579 0.654006 Si\n0.219848 0.686421 0.345994 Si\n0.724811 0.854664 0.181413 Si\n0.609598 0.628223 0.887349 Ni\n0.109598 0.371777 0.112651 Ni\n0.312266 0.341075 0.937639 O\n0.315409 0.861315 0.834150 O\n0.880420 0.153602 0.783161 O\n0.367986 0.275620 0.672072 O\n0.777604 0.604281 0.684188 O\n0.798851 0.203268 0.505991 O\n0.298851 0.796732 0.494009 O\n0.277604 0.395719 0.315812 O\n0.867986 0.724380 0.327928 O\n0.380420 0.846398 0.216839 O\n0.815409 0.138685 0.165850 O\n0.812266 0.658925 0.062361 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Si",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Si",
"density": 3.04761198634276,
"density_atomic": 0.08982918788480847,
"volume": 244.9092607651254,
"volume_molar": 6.703991098886956,
"formula_full": "Li4 Si4 Ni2 O12",
"formula_reduced": "Li2Si2NiO6",
"formula_anonymous": "AB2C2D6",
"energy": -157.49751494999998,
"energy_per_atom": -7.158977952272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.17151495,
"band_gap": 3.4086,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9995215,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.519000Z",
"spacegroup": 4
},
{
"id": "mp-1176768",
"created_at": "2022-09-04T14:42:05.252686Z",
"structure_string": "Li4 Cu8 P4 O16\n1.0\n5.581822 0.000000 0.000000\n-0.326233 6.251053 0.000000\n-0.000270 -0.092056 10.209493\nLi Cu P O\n4 8 4 16\ndirect\n0.858145 0.006224 0.748073 Li\n0.669592 0.245856 0.500601 Li\n0.680311 0.247048 0.999619 Li\n0.314359 0.245434 0.247944 Li\n0.749579 0.986698 0.238117 Cu\n0.338446 0.296311 0.747260 Cu\n0.254898 0.515707 0.977379 Cu\n0.250044 0.505206 0.486794 Cu\n0.360618 0.696383 0.726936 Cu\n0.357891 0.755092 0.235040 Cu\n0.632627 0.729316 0.486831 Cu\n0.644051 0.744686 0.000321 Cu\n0.161398 0.011353 0.003350 P\n0.152839 0.011867 0.504921 P\n0.835528 0.480396 0.255349 P\n0.818109 0.500378 0.753602 P\n0.171892 0.010782 0.656488 O\n0.886961 0.012874 0.460643 O\n0.155890 0.995400 0.155044 O\n0.905231 0.017941 0.944930 O\n0.306515 0.206673 0.446485 O\n0.320765 0.215037 0.963082 O\n0.679171 0.282585 0.200577 O\n0.689615 0.290230 0.697779 O\n0.821528 0.497034 0.905158 O\n0.075723 0.503190 0.695793 O\n0.821837 0.488358 0.406868 O\n0.096818 0.477390 0.206433 O\n0.708887 0.713215 0.704720 O\n0.712606 0.680698 0.198715 O\n0.273747 0.810950 0.445969 O\n0.294382 0.819691 0.941773 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 4.269917692954106,
"density_atomic": 0.0898290151852053,
"volume": 356.23233689052347,
"volume_molar": 6.704003987557728,
"formula_full": "Li4 Cu8 P4 O16",
"formula_reduced": "LiCu2PO4",
"formula_anonymous": "ABC2D4",
"energy": -200.71692558,
"energy_per_atom": -6.272403924375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.72492558,
"band_gap": 0.6730999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009486,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.359000Z",
"spacegroup": 1
},
{
"id": "mp-759831",
"created_at": "2022-09-04T14:41:16.393145Z",
"structure_string": "Li4 Cr1 Ni5 P6 O24\n1.0\n8.309952 0.000000 0.000000\n3.727161 7.513416 0.000000\n3.739558 2.368278 7.132023\nLi Cr Ni P O\n4 1 5 6 24\ndirect\n0.747639 0.145789 0.356297 Li\n0.268274 0.852016 0.644279 Li\n0.642521 0.268376 0.854531 Li\n0.853552 0.642633 0.269287 Li\n0.855524 0.853330 0.854451 Cr\n0.009447 0.003135 0.998134 Ni\n0.358213 0.355290 0.356202 Ni\n0.493638 0.502286 0.498872 Ni\n0.141397 0.144465 0.146273 Ni\n0.644731 0.647570 0.648117 Ni\n0.055910 0.745713 0.447533 P\n0.443219 0.050776 0.751626 P\n0.748995 0.446788 0.050989 P\n0.248574 0.546959 0.952581 P\n0.553190 0.953667 0.249551 P\n0.946077 0.248016 0.545548 P\n0.471784 0.895916 0.683768 O\n0.678524 0.475795 0.897828 O\n0.898837 0.676948 0.476292 O\n0.054318 0.910892 0.258726 O\n0.014463 0.813355 0.609549 O\n0.251423 0.597394 0.431861 O\n0.249189 0.073255 0.903009 O\n0.452207 0.239851 0.589881 O\n0.174867 0.394226 0.989312 O\n0.603496 0.430141 0.251299 O\n0.095895 0.750435 0.927247 O\n0.390598 0.003549 0.184702 O\n0.606677 0.007573 0.822092 O\n0.898296 0.247852 0.073352 O\n0.399486 0.568126 0.752433 O\n0.818556 0.607330 0.011237 O\n0.568520 0.753843 0.402115 O\n0.755561 0.922536 0.093722 O\n0.747648 0.402422 0.573422 O\n0.959408 0.181760 0.397227 O\n0.927147 0.093473 0.749018 O\n0.111492 0.306161 0.501913 O\n0.316428 0.513947 0.107285 O\n0.544278 0.103409 0.311437 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Li",
"Cr",
"Ni",
"P",
"O"
],
"chemical_system": "Cr-Li-Ni-O-P",
"density": 3.5167181195591946,
"density_atomic": 0.08982791217160686,
"volume": 445.29588891684546,
"volume_molar": 6.704086307266419,
"formula_full": "Li4 Cr1 Ni5 P6 O24",
"formula_reduced": "Li4CrNi5(PO4)6",
"formula_anonymous": "AB4C5D6E24",
"energy": -288.15658784,
"energy_per_atom": -7.203914696,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.96458784,
"band_gap": 2.425,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9995459,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.906000Z",
"spacegroup": 1
},
{
"id": "mp-758611",
"created_at": "2022-09-04T14:41:07.112622Z",
"structure_string": "Li2 Fe8 P6 O24\n1.0\n6.388348 5.916229 0.000000\n-6.388348 5.916229 0.000000\n0.000000 3.000808 5.890986\nLi Fe P O\n2 8 6 24\ndirect\n0.996920 0.013509 0.749660 Li\n0.013509 0.996920 0.249660 Li\n0.944070 0.624990 0.627225 Fe\n0.624990 0.944070 0.127225 Fe\n0.263087 0.727216 0.758212 Fe\n0.513809 0.527292 0.536580 Fe\n0.727216 0.263087 0.258212 Fe\n0.527292 0.513809 0.036580 Fe\n0.371087 0.059219 0.866561 Fe\n0.059219 0.371087 0.366561 Fe\n0.670075 0.880868 0.622076 P\n0.880868 0.670075 0.122076 P\n0.699216 0.300248 0.751578 P\n0.300248 0.699216 0.251578 P\n0.114575 0.336101 0.873027 P\n0.336101 0.114575 0.373027 P\n0.609356 0.954884 0.809575 O\n0.848902 0.850321 0.585745 O\n0.954884 0.609356 0.309575 O\n0.850321 0.848902 0.085745 O\n0.322270 0.986440 0.607821 O\n0.541820 0.715021 0.694029 O\n0.714330 0.480008 0.762689 O\n0.986440 0.322270 0.107821 O\n0.724396 0.190022 0.965013 O\n0.811876 0.278731 0.535127 O\n0.715021 0.541820 0.194029 O\n0.480008 0.714330 0.262689 O\n0.522940 0.283442 0.733122 O\n0.273601 0.467590 0.811917 O\n0.190022 0.724396 0.465013 O\n0.278731 0.811876 0.035127 O\n0.002941 0.671409 0.892424 O\n0.283442 0.522940 0.233122 O\n0.467590 0.273601 0.311917 O\n0.671409 0.002941 0.392424 O\n0.151102 0.159844 0.900960 O\n0.039653 0.396758 0.685879 O\n0.159844 0.151102 0.400960 O\n0.396758 0.039653 0.185879 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.8426691566696705,
"density_atomic": 0.08982732423456237,
"volume": 445.29880346373955,
"volume_molar": 6.704130186795538,
"formula_full": "Li2 Fe8 P6 O24",
"formula_reduced": "LiFe4(PO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -314.97674229,
"energy_per_atom": -7.87441855725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -280.44074229,
"band_gap": 2.1846,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.774000Z",
"spacegroup": 9
},
{
"id": "mp-768041",
"created_at": "2022-09-04T14:42:53.826567Z",
"structure_string": "Li4 Mn1 Cr3 P4 O16\n1.0\n6.316253 0.000000 0.000000\n0.000000 4.779236 0.000000\n0.000000 0.116994 10.326012\nLi Mn Cr P O\n4 1 3 4 16\ndirect\n0.250801 0.996452 0.997954 Li\n0.749199 0.996452 0.997954 Li\n0.748387 0.500257 0.501285 Li\n0.251613 0.500257 0.501285 Li\n0.500000 0.969506 0.281950 Mn\n0.500000 0.548658 0.784469 Cr\n0.000000 0.449521 0.215459 Cr\n0.000000 0.050794 0.715001 Cr\n0.000000 0.915711 0.406258 P\n0.000000 0.580106 0.905763 P\n0.500000 0.417160 0.090901 P\n0.500000 0.086186 0.596193 P\n0.000000 0.806745 0.549517 O\n0.198901 0.784805 0.340439 O\n0.801099 0.784805 0.340439 O\n0.500000 0.761347 0.601679 O\n0.500000 0.739600 0.093705 O\n0.197613 0.713245 0.839314 O\n0.802387 0.713245 0.839314 O\n0.000000 0.688945 0.048185 O\n0.500000 0.299586 0.950373 O\n0.695395 0.282982 0.161113 O\n0.304605 0.282982 0.161113 O\n0.000000 0.255783 0.899033 O\n0.000000 0.240024 0.397752 O\n0.697543 0.213796 0.664047 O\n0.302457 0.213796 0.664047 O\n0.500000 0.207255 0.455457 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-Mn-O-P",
"density": 3.2952729886605483,
"density_atomic": 0.08982710677162437,
"volume": 311.7099170430475,
"volume_molar": 6.704146416861268,
"formula_full": "Li4 Mn1 Cr3 P4 O16",
"formula_reduced": "Li4MnCr3(PO4)4",
"formula_anonymous": "AB3C4D4E16",
"energy": -218.88355392,
"energy_per_atom": -7.817269782857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.22655392,
"band_gap": 1.9098,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.0025971,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.159000Z",
"spacegroup": 6
},
{
"id": "mp-608016",
"created_at": "2022-09-04T14:46:53.480793Z",
"structure_string": "Mg2 Fe4 O8\n1.0\n5.232235 0.001349 3.019759\n1.745353 4.932544 -3.019765\n-5.232237 -0.001353 3.019764\nMg Fe O\n2 4 8\ndirect\n0.375000 0.125000 0.250000 Mg\n0.625000 0.875000 0.750000 Mg\n0.000000 0.500001 0.000000 Fe\n0.000000 0.999999 0.499999 Fe\n0.000000 0.499999 0.499999 Fe\n0.499999 0.500001 0.000001 Fe\n0.219365 0.739784 0.479579 O\n0.239796 0.260215 0.979580 O\n0.239784 0.719366 0.979582 O\n0.239784 0.260202 0.520419 O\n0.760216 0.280633 0.020418 O\n0.760216 0.739798 0.479582 O\n0.780635 0.260215 0.520421 O\n0.760205 0.739785 0.020420 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Fe",
"O"
],
"chemical_system": "Fe-Mg-O",
"density": 4.261592748084419,
"density_atomic": 0.08982701349819915,
"volume": 155.8551203562019,
"volume_molar": 6.7041533782270655,
"formula_full": "Mg2 Fe4 O8",
"formula_reduced": "Mg(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -106.08033241,
"energy_per_atom": -7.5771666007142855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.56033241,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:40.903000Z",
"spacegroup": 227
},
{
"id": "mp-1197423",
"created_at": "2022-09-04T14:48:08.103489Z",
"structure_string": "Ta4 Si8 H144 C48 N16 Cl4\n1.0\n14.179907 0.000000 0.000000\n0.000000 11.414466 0.000000\n-11.455276 0.000000 15.406889\nTa Si H C N Cl\n4 8 144 48 16 4\ndirect\n0.180064 0.293866 0.450974 Ta\n0.180064 0.206134 0.950974 Ta\n0.819936 0.706134 0.549026 Ta\n0.819936 0.793866 0.049026 Ta\n0.433784 0.198516 0.629962 Si\n0.433784 0.301484 0.129962 Si\n0.566216 0.801484 0.370038 Si\n0.566216 0.698516 0.870038 Si\n0.241533 0.019272 0.520180 Si\n0.241533 0.480728 0.020180 Si\n0.758467 0.980728 0.479820 Si\n0.758467 0.519272 0.979820 Si\n0.492268 0.324035 0.553340 H\n0.492268 0.175965 0.053340 H\n0.507732 0.675965 0.446660 H\n0.507732 0.824035 0.946660 H\n0.602944 0.315925 0.667042 H\n0.602944 0.184075 0.167042 H\n0.397056 0.684075 0.332958 H\n0.397056 0.815925 0.832958 H\n0.479748 0.409687 0.625048 H\n0.479748 0.090313 0.125048 H\n0.520252 0.590313 0.374952 H\n0.520252 0.909687 0.874952 H\n0.884551 0.173294 0.271605 H\n0.884551 0.326706 0.771605 H\n0.115449 0.826706 0.728395 H\n0.115449 0.673294 0.228395 H\n0.005818 0.172135 0.265894 H\n0.005818 0.327865 0.765894 H\n0.994182 0.827865 0.734106 H\n0.994182 0.672135 0.234106 H\n0.894300 0.281602 0.209448 H\n0.894300 0.218398 0.709448 H\n0.105700 0.718398 0.790552 H\n0.105700 0.781602 0.290552 H\n0.290933 0.146033 0.327778 H\n0.290933 0.353967 0.827778 H\n0.709067 0.853967 0.672222 H\n0.709067 0.646033 0.172222 H\n0.365670 0.149193 0.443179 H\n0.365670 0.350807 0.943179 H\n0.634330 0.850807 0.556821 H\n0.634330 0.649193 0.056821 H\n0.392345 0.259667 0.390371 H\n0.392345 0.240333 0.890371 H\n0.607655 0.740333 0.609629 H\n0.607655 0.759667 0.109629 H\n0.514882 0.993718 0.685319 H\n0.514882 0.506282 0.185319 H\n0.485118 0.006282 0.314681 H\n0.485118 0.493718 0.814681 H\n0.625016 0.103239 0.727969 H\n0.625016 0.396761 0.227969 H\n0.374984 0.896761 0.272031 H\n0.374984 0.603239 0.772031 H\n0.557063 0.050133 0.621009 H\n0.557063 0.449867 0.121009 H\n0.442937 0.949867 0.378991 H\n0.442937 0.550133 0.878991 H\n0.359925 0.306022 0.702629 H\n0.359925 0.193978 0.202629 H\n0.640075 0.693978 0.297371 H\n0.640075 0.806022 0.797371 H\n0.511043 0.266182 0.777560 H\n0.511043 0.233818 0.277560 H\n0.488957 0.733818 0.222440 H\n0.488957 0.766182 0.722440 H\n0.398879 0.160190 0.741842 H\n0.398879 0.339810 0.241842 H\n0.601121 0.839810 0.258158 H\n0.601121 0.660190 0.758158 H\n0.885288 0.439820 0.276553 H\n0.885288 0.060180 0.776553 H\n0.114712 0.560180 0.723447 H\n0.114712 0.939820 0.223447 H\n0.976068 0.455839 0.392012 H\n0.976068 0.044161 0.892012 H\n0.023932 0.544161 0.607988 H\n0.023932 0.955839 0.107988 H\n0.863146 0.348492 0.341106 H\n0.863146 0.151508 0.841106 H\n0.136854 0.651508 0.658894 H\n0.136854 0.848492 0.158894 H\n0.239321 0.386318 0.288655 H\n0.239321 0.113682 0.788655 H\n0.760679 0.613682 0.711345 H\n0.760679 0.886318 0.211345 H\n0.103539 0.393151 0.275440 H\n0.103539 0.106849 0.775440 H\n0.896461 0.606849 0.724560 H\n0.896461 0.893151 0.224560 H\n0.136905 0.270794 0.234788 H\n0.136905 0.229206 0.734788 H\n0.863095 0.729206 0.765212 H\n0.863095 0.770794 0.265212 H\n0.309980 0.933995 0.436815 H\n0.309980 0.566005 0.936815 H\n0.690020 0.066005 0.563185 H\n0.690020 0.433995 0.063185 H\n0.275581 0.824461 0.484110 H\n0.275581 0.675539 0.984110 H\n0.724419 0.175539 0.515890 H\n0.724419 0.324461 0.015890 H\n0.411934 0.899734 0.549038 H\n0.411934 0.600266 0.049038 H\n0.588066 0.100266 0.450962 H\n0.588066 0.399734 0.950962 H\n0.344733 0.962457 0.677511 H\n0.344733 0.537543 0.177511 H\n0.655267 0.037543 0.322489 H\n0.655267 0.462457 0.822489 H\n0.217823 0.876301 0.604827 H\n0.217823 0.623699 0.104827 H\n0.782177 0.123699 0.395173 H\n0.782177 0.376301 0.895173 H\n0.201991 0.020832 0.631078 H\n0.201991 0.479168 0.131078 H\n0.798009 0.979168 0.368922 H\n0.798009 0.520832 0.868922 H\n0.026993 0.072901 0.430463 H\n0.026993 0.427099 0.930463 H\n0.973007 0.927099 0.569537 H\n0.973007 0.572901 0.069537 H\n0.051420 0.921218 0.427030 H\n0.051420 0.578782 0.927030 H\n0.948580 0.078782 0.572970 H\n0.948580 0.421218 0.072970 H\n0.067295 0.020389 0.363544 H\n0.067295 0.479611 0.863544 H\n0.932705 0.979611 0.636456 H\n0.932705 0.520389 0.136456 H\n0.242527 0.595015 0.413048 H\n0.242527 0.904985 0.913048 H\n0.757473 0.404985 0.586952 H\n0.757473 0.095015 0.086952 H\n0.328611 0.469178 0.429028 H\n0.328611 0.030822 0.929028 H\n0.671389 0.530822 0.570972 H\n0.671389 0.969178 0.070972 H\n0.377360 0.568186 0.516270 H\n0.377360 0.931814 0.016270 H\n0.622640 0.431814 0.483730 H\n0.622640 0.068186 0.983730 H\n0.299589 0.577351 0.588494 H\n0.299589 0.922649 0.088494 H\n0.700411 0.422649 0.411506 H\n0.700411 0.077351 0.911506 H\n0.174230 0.493907 0.559957 H\n0.174230 0.006093 0.059957 H\n0.825770 0.506093 0.440043 H\n0.825770 0.993907 0.940043 H\n0.157772 0.611181 0.492101 H\n0.157772 0.888819 0.992101 H\n0.842228 0.388819 0.507899 H\n0.842228 0.111181 0.007899 H\n0.507510 0.324545 0.616494 C\n0.507510 0.175455 0.116494 C\n0.492490 0.675455 0.383506 C\n0.492490 0.824545 0.883506 C\n0.946742 0.229166 0.269729 C\n0.946742 0.270834 0.769729 C\n0.053258 0.770834 0.730271 C\n0.053258 0.729166 0.230271 C\n0.324712 0.203021 0.384642 C\n0.324712 0.296979 0.884642 C\n0.675288 0.796979 0.615358 C\n0.675288 0.703021 0.115358 C\n0.540987 0.073175 0.668674 C\n0.540987 0.426825 0.168674 C\n0.459013 0.926825 0.331326 C\n0.459013 0.573175 0.831326 C\n0.424159 0.236133 0.721168 C\n0.424159 0.263867 0.221168 C\n0.575841 0.763867 0.278832 C\n0.575841 0.736133 0.778832 C\n0.931015 0.391935 0.338807 C\n0.931015 0.108065 0.838807 C\n0.068985 0.608065 0.661193 C\n0.068985 0.891935 0.161193 C\n0.173499 0.334253 0.288532 C\n0.173499 0.165747 0.788532 C\n0.826501 0.665747 0.711468 C\n0.826501 0.834253 0.211468 C\n0.318332 0.910274 0.495774 C\n0.318332 0.589726 0.995774 C\n0.681668 0.089726 0.504226 C\n0.681668 0.410274 0.004226 C\n0.253871 0.965901 0.618383 C\n0.253871 0.534099 0.118383 C\n0.746129 0.034099 0.381617 C\n0.746129 0.465901 0.881617 C\n0.081665 0.009806 0.426055 C\n0.081665 0.490194 0.926055 C\n0.918335 0.990194 0.573945 C\n0.918335 0.509806 0.073945 C\n0.299561 0.525030 0.459208 C\n0.299561 0.974970 0.959208 C\n0.700439 0.474970 0.540792 C\n0.700439 0.025030 0.040792 C\n0.215552 0.538517 0.534184 C\n0.215552 0.961483 0.034184 C\n0.784448 0.461483 0.465816 C\n0.784448 0.038517 0.965816 C\n0.229451 0.273450 0.371731 N\n0.229451 0.226550 0.871731 N\n0.770549 0.726550 0.628269 N\n0.770549 0.773450 0.128269 N\n0.011613 0.306430 0.344393 N\n0.011613 0.193570 0.844393 N\n0.988387 0.693570 0.655607 N\n0.988387 0.806430 0.155607 N\n0.238094 0.458219 0.485960 N\n0.238094 0.041781 0.985960 N\n0.761906 0.541781 0.514040 N\n0.761906 0.958219 0.014040 N\n0.294188 0.164508 0.532070 N\n0.294188 0.335492 0.032070 N\n0.705812 0.835492 0.467930 N\n0.705812 0.664508 0.967930 N\n0.099276 0.292424 0.536166 Cl\n0.099276 0.207576 0.036166 Cl\n0.900724 0.707576 0.463834 Cl\n0.900724 0.792424 0.963834 Cl\n",
"nsites": 224,
"nelements": 6,
"elements": [
"Ta",
"Si",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Si-Ta",
"density": 1.3557947870462188,
"density_atomic": 0.08982641833864165,
"volume": 2493.698447994774,
"volume_molar": 6.704197797686638,
"formula_full": "Ta4 Si8 H144 C48 N16 Cl4",
"formula_reduced": "TaSi2H36C12N4Cl",
"formula_anonymous": "ABC2D4E12F36",
"energy": -1218.7082119,
"energy_per_atom": -5.440661660267857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1216.2522119,
"band_gap": 2.619,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1617628,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.109000Z",
"spacegroup": 14
},
{
"id": "mp-1237503",
"created_at": "2022-09-04T14:42:10.722487Z",
"structure_string": "Co4 P4 H48 O36\n1.0\n7.173898 0.000000 0.000000\n0.000000 10.800005 0.000000\n0.000000 0.000000 13.219199\nCo P H O\n4 4 48 36\ndirect\n0.500000 0.358872 0.500000 Co\n0.000000 0.641128 0.000000 Co\n0.500000 0.641128 0.500000 Co\n0.000000 0.358872 0.000000 Co\n0.134992 0.500000 0.453791 P\n0.865008 0.500000 0.546209 P\n0.634992 0.500000 0.046209 P\n0.365008 0.500000 0.953791 P\n0.947808 0.181480 0.356924 H\n0.052192 0.181480 0.643076 H\n0.447808 0.818520 0.143076 H\n0.552192 0.818520 0.856924 H\n0.052192 0.818520 0.643076 H\n0.947808 0.818520 0.356924 H\n0.552192 0.181480 0.856924 H\n0.447808 0.181480 0.143076 H\n0.547760 0.075124 0.387379 H\n0.452240 0.075124 0.612621 H\n0.047760 0.924876 0.112621 H\n0.952240 0.924876 0.887379 H\n0.452240 0.924876 0.612621 H\n0.547760 0.924876 0.387379 H\n0.952240 0.075124 0.887379 H\n0.047760 0.075124 0.112621 H\n0.899157 0.280798 0.649122 H\n0.100843 0.280798 0.350878 H\n0.399157 0.719202 0.850878 H\n0.600843 0.719202 0.149122 H\n0.100843 0.719202 0.350878 H\n0.899157 0.719202 0.649122 H\n0.600843 0.280798 0.149122 H\n0.399157 0.280798 0.850878 H\n0.536401 0.260138 0.713910 H\n0.463599 0.260138 0.286090 H\n0.036401 0.739862 0.786090 H\n0.963599 0.739862 0.213910 H\n0.463599 0.739862 0.286090 H\n0.536401 0.739862 0.713910 H\n0.963599 0.260138 0.213910 H\n0.036401 0.260138 0.786090 H\n0.517601 0.000000 0.188932 H\n0.482399 0.000000 0.811068 H\n0.017601 0.000000 0.311068 H\n0.982399 0.000000 0.688932 H\n0.292222 0.000000 0.272180 H\n0.707778 0.000000 0.727820 H\n0.792222 0.000000 0.227820 H\n0.207778 0.000000 0.772180 H\n0.154352 0.000000 0.611927 H\n0.845648 0.000000 0.388073 H\n0.654352 0.000000 0.888073 H\n0.345648 0.000000 0.111927 H\n0.293999 0.000000 0.328756 H\n0.706001 0.000000 0.671244 H\n0.793999 0.000000 0.171244 H\n0.206001 0.000000 0.828756 H\n0.701320 0.500000 0.468307 O\n0.298680 0.500000 0.531693 O\n0.201320 0.500000 0.031693 O\n0.798680 0.500000 0.968307 O\n0.693421 0.280000 0.584739 O\n0.306579 0.280000 0.415261 O\n0.193421 0.720000 0.915261 O\n0.806579 0.720000 0.084739 O\n0.306579 0.720000 0.415261 O\n0.693421 0.720000 0.584739 O\n0.806579 0.280000 0.084739 O\n0.193421 0.280000 0.915261 O\n0.030632 0.735219 0.671343 O\n0.969368 0.735219 0.328657 O\n0.530632 0.264781 0.828657 O\n0.469368 0.264781 0.171343 O\n0.969368 0.264781 0.328657 O\n0.030632 0.264781 0.671343 O\n0.469368 0.735219 0.171343 O\n0.530632 0.735219 0.828657 O\n0.519745 0.241687 0.636738 O\n0.480255 0.241687 0.363262 O\n0.019745 0.758313 0.863262 O\n0.980255 0.758313 0.136738 O\n0.480255 0.758313 0.363262 O\n0.519745 0.758313 0.636738 O\n0.980255 0.241687 0.136738 O\n0.019745 0.241687 0.863262 O\n0.624808 0.000000 0.391428 O\n0.375192 0.000000 0.608572 O\n0.124808 0.000000 0.108572 O\n0.875192 0.000000 0.891428 O\n0.985744 0.000000 0.382499 O\n0.014256 0.000000 0.617501 O\n0.485744 0.000000 0.117501 O\n0.514256 0.000000 0.882499 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
"Co",
"P",
"H",
"O"
],
"chemical_system": "Co-H-O-P",
"density": 1.5953439045742186,
"density_atomic": 0.089826304481022,
"volume": 1024.1988750571081,
"volume_molar": 6.704206295464736,
"formula_full": "Co4 P4 H48 O36",
"formula_reduced": "CoP(H4O3)3",
"formula_anonymous": "ABC9D12",
"energy": -469.2917972400001,
"energy_per_atom": -5.100997796086958,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -438.00779724,
"band_gap": 0.0697999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012277,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:38.085000Z",
"spacegroup": 55
},
{
"id": "mp-5765",
"created_at": "2022-09-04T14:43:07.560416Z",
"structure_string": "Nd2 B4 C4\n1.0\n5.395505 0.000000 0.000000\n0.000000 5.395505 0.000000\n0.000000 0.000000 3.824147\nNd B C\n2 4 4\ndirect\n0.500000 0.500000 0.000000 Nd\n0.000000 0.000000 0.000000 Nd\n0.137920 0.637920 0.500000 B\n0.637920 0.862080 0.500000 B\n0.862080 0.362080 0.500000 B\n0.362080 0.137920 0.500000 B\n0.839328 0.660672 0.500000 C\n0.339328 0.839328 0.500000 C\n0.660672 0.160672 0.500000 C\n0.160672 0.339328 0.500000 C\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Nd",
"B",
"C"
],
"chemical_system": "B-C-Nd",
"density": 5.6646344608380605,
"density_atomic": 0.08982582675893543,
"volume": 111.32655674672374,
"volume_molar": 6.7042419505489805,
"formula_full": "Nd2 B4 C4",
"formula_reduced": "Nd(BC)2",
"formula_anonymous": "AB2C2",
"energy": -77.2538039,
"energy_per_atom": -7.72538039,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.2538039,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000671,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.524000Z",
"spacegroup": 127
}
]
}