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&page=11562",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-density&page=11560",
"results": [
{
"id": "mp-975838",
"created_at": "2022-09-04T14:39:45.735723Z",
"structure_string": "K6 Nd2\n1.0\n4.330941 -7.501409 0.000000\n4.330941 7.501409 0.000000\n0.000000 0.000000 7.174154\nK Nd\n6 2\ndirect\n0.828990 0.171010 0.750000 K\n0.342019 0.171010 0.750000 K\n0.828990 0.657981 0.750000 K\n0.171010 0.828990 0.250000 K\n0.657981 0.828990 0.250000 K\n0.171010 0.342019 0.250000 K\n0.666667 0.333333 0.250000 Nd\n0.333333 0.666667 0.750000 Nd\n",
"nsites": 8,
"nelements": 2,
"elements": [
"K",
"Nd"
],
"chemical_system": "K-Nd",
"density": 1.863314920589405,
"density_atomic": 0.017161853238874373,
"volume": 466.15012310434554,
"volume_molar": 35.09027070782121,
"formula_full": "K6 Nd2",
"formula_reduced": "K3Nd",
"formula_anonymous": "AB3",
"energy": -11.86863662,
"energy_per_atom": -1.4835795775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.86863662,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.3826387,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.445000Z",
"spacegroup": 194
},
{
"id": "mp-1016271",
"created_at": "2022-09-04T14:40:33.916859Z",
"structure_string": "Mg7 Al1\n1.0\n3.158907 -5.471387 0.000000\n3.158907 5.471387 0.000000\n0.000000 0.000000 5.081868\nMg Al\n7 1\ndirect\n0.833536 0.667072 0.000000 Mg\n0.332928 0.166464 0.000000 Mg\n0.833536 0.166464 0.000000 Mg\n0.498634 0.501366 0.500000 Mg\n0.002731 0.501366 0.500000 Mg\n0.498634 0.997269 0.500000 Mg\n0.000000 0.000000 0.500000 Mg\n0.333333 0.666667 0.000000 Al\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Mg",
"Al"
],
"chemical_system": "Al-Mg",
"density": 1.863307411605923,
"density_atomic": 0.04554097629926583,
"volume": 175.66597491079628,
"volume_molar": 13.223565345693046,
"formula_full": "Mg7 Al1",
"formula_reduced": "Mg7Al",
"formula_anonymous": "AB7",
"energy": -14.82906557,
"energy_per_atom": -1.85363319625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.82906557,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011135,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.940000Z",
"spacegroup": 187
},
{
"id": "mp-1182039",
"created_at": "2022-09-04T14:40:52.501128Z",
"structure_string": "Li6 H48 Ru2 Cl12 O24\n1.0\n11.693468 -5.000985 0.000000\n11.693468 5.000985 0.000000\n9.554680 0.000000 8.393755\nLi H Ru Cl O\n6 48 2 12 24\ndirect\n0.664714 0.664714 0.664714 Li\n0.164714 0.164714 0.164714 Li\n0.335286 0.335286 0.335286 Li\n0.835286 0.835286 0.835286 Li\n0.750000 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 Li\n0.787956 0.345333 0.774425 H\n0.774425 0.787956 0.345333 H\n0.345333 0.774425 0.787956 H\n0.274425 0.845333 0.287956 H\n0.287956 0.274425 0.845333 H\n0.845333 0.287956 0.274425 H\n0.212044 0.654667 0.225575 H\n0.225575 0.212044 0.654667 H\n0.654667 0.225575 0.212044 H\n0.725575 0.154667 0.712044 H\n0.712044 0.725575 0.154667 H\n0.154667 0.712044 0.725575 H\n0.724414 0.426618 0.653974 H\n0.653974 0.724414 0.426618 H\n0.426618 0.653974 0.724414 H\n0.153974 0.926618 0.224414 H\n0.224414 0.153974 0.926618 H\n0.926618 0.224414 0.153974 H\n0.275586 0.573382 0.346026 H\n0.346026 0.275586 0.573382 H\n0.573382 0.346026 0.275586 H\n0.846026 0.073382 0.775586 H\n0.775586 0.846026 0.073382 H\n0.073382 0.775586 0.846026 H\n0.662480 0.939836 0.511208 H\n0.511208 0.662480 0.939836 H\n0.939836 0.511208 0.662480 H\n0.011208 0.439836 0.162480 H\n0.162480 0.011208 0.439836 H\n0.439836 0.162480 0.011208 H\n0.337520 0.060164 0.488792 H\n0.488792 0.337520 0.060164 H\n0.060164 0.488792 0.337520 H\n0.988792 0.560164 0.837520 H\n0.837520 0.988792 0.560164 H\n0.560164 0.837520 0.988792 H\n0.496529 0.979376 0.648151 H\n0.648151 0.496529 0.979376 H\n0.979376 0.648151 0.496529 H\n0.148151 0.479376 0.996529 H\n0.996529 0.148151 0.479376 H\n0.479376 0.996529 0.148151 H\n0.503471 0.020624 0.351849 H\n0.351849 0.503471 0.020624 H\n0.020624 0.351849 0.503471 H\n0.851849 0.520624 0.003471 H\n0.003471 0.851849 0.520624 H\n0.520624 0.003471 0.851849 H\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n0.877074 0.994777 0.253809 Cl\n0.253809 0.877074 0.994777 Cl\n0.994777 0.253809 0.877074 Cl\n0.753809 0.494777 0.377074 Cl\n0.377074 0.753809 0.494777 Cl\n0.494777 0.377074 0.753809 Cl\n0.122926 0.005223 0.746191 Cl\n0.746191 0.122926 0.005223 Cl\n0.005223 0.746191 0.122926 Cl\n0.246191 0.505223 0.622926 Cl\n0.622926 0.246191 0.505223 Cl\n0.505223 0.622926 0.246191 Cl\n0.785417 0.432953 0.669515 O\n0.669515 0.785417 0.432953 O\n0.432953 0.669515 0.785417 O\n0.169515 0.932953 0.285417 O\n0.285417 0.169515 0.932953 O\n0.932953 0.285417 0.169515 O\n0.214583 0.567047 0.330485 O\n0.330485 0.214583 0.567047 O\n0.567047 0.330485 0.214583 O\n0.830485 0.067047 0.714583 O\n0.714583 0.830485 0.067047 O\n0.067047 0.714583 0.830485 O\n0.603654 0.893445 0.626630 O\n0.626630 0.603654 0.893445 O\n0.893445 0.626630 0.603654 O\n0.126630 0.393445 0.103654 O\n0.103654 0.126630 0.393445 O\n0.393445 0.103654 0.126630 O\n0.396346 0.106555 0.373370 O\n0.373370 0.396346 0.106555 O\n0.106555 0.373370 0.396346 O\n0.873370 0.606555 0.896346 O\n0.896346 0.873370 0.606555 O\n0.606555 0.896346 0.873370 O\n",
"nsites": 92,
"nelements": 5,
"elements": [
"Li",
"H",
"Ru",
"Cl",
"O"
],
"chemical_system": "Cl-H-Li-O-Ru",
"density": 1.8633026853179449,
"density_atomic": 0.09371360818836762,
"volume": 981.71441457122,
"volume_molar": 6.426111294205307,
"formula_full": "Li6 H48 Ru2 Cl12 O24",
"formula_reduced": "Li3H24Ru(ClO2)6",
"formula_anonymous": "AB3C6D12E24",
"energy": -457.06676679,
"energy_per_atom": -4.968117030326087,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -433.21076679,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.2334766,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.447000Z",
"spacegroup": 167
},
{
"id": "mp-1245468",
"created_at": "2022-09-04T14:39:41.089939Z",
"structure_string": "Ba3 C24 N18\n1.0\n14.780613 0.002775 0.000466\n-7.387904 12.796224 -0.000933\n0.000143 -0.000247 4.487205\nBa C N\n3 24 18\ndirect\n0.000000 0.000000 0.419720 Ba\n0.333347 0.666644 0.656152 Ba\n0.666653 0.333296 0.656152 Ba\n0.000000 0.628610 0.225814 C\n0.628596 0.999992 0.225834 C\n0.371404 0.371395 0.225834 C\n0.000000 0.720721 0.310874 C\n0.720670 0.999982 0.310852 C\n0.279330 0.279312 0.310852 C\n0.095474 0.631248 0.184177 C\n0.535773 0.904506 0.184188 C\n0.368751 0.464249 0.184170 C\n0.904526 0.535774 0.184177 C\n0.631249 0.095497 0.184170 C\n0.464227 0.368732 0.184188 C\n0.709371 0.709385 0.745494 C\n0.000000 0.290638 0.745478 C\n0.290629 0.000013 0.745494 C\n0.797945 0.797965 0.851078 C\n0.000000 0.202045 0.851077 C\n0.202055 0.000020 0.851078 C\n0.617213 0.711732 0.690759 C\n0.094501 0.382793 0.690742 C\n0.288278 0.905475 0.690739 C\n0.382787 0.094518 0.690759 C\n0.711722 0.617197 0.690739 C\n0.905499 0.288293 0.690742 C\n0.000000 0.796995 0.383023 N\n0.796924 0.999994 0.382957 N\n0.203076 0.203070 0.382957 N\n0.176462 0.635510 0.150895 N\n0.459044 0.823519 0.150876 N\n0.364485 0.541004 0.150858 N\n0.823538 0.459048 0.150895 N\n0.635515 0.176518 0.150858 N\n0.540956 0.364474 0.150876 N\n0.873237 0.873237 0.935254 N\n0.000000 0.126743 0.935265 N\n0.126763 0.999999 0.935254 N\n0.539518 0.712051 0.643541 N\n0.172543 0.460458 0.643568 N\n0.287927 0.827414 0.643522 N\n0.460482 0.172533 0.643541 N\n0.712073 0.539487 0.643522 N\n0.827457 0.287917 0.643568 N\n",
"nsites": 45,
"nelements": 3,
"elements": [
"Ba",
"C",
"N"
],
"chemical_system": "Ba-C-N",
"density": 1.863169010965764,
"density_atomic": 0.053017012517687506,
"volume": 848.7841517849978,
"volume_molar": 11.358883637569914,
"formula_full": "Ba3 C24 N18",
"formula_reduced": "Ba(C4N3)2",
"formula_anonymous": "AB6C8",
"energy": -378.70011874,
"energy_per_atom": -8.415558194222221,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -372.20211874,
"band_gap": 3.5051,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0037959,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.277000Z",
"spacegroup": 157
},
{
"id": "mp-1238525",
"created_at": "2022-09-04T14:41:12.692259Z",
"structure_string": "Al4 S8 N4 O80\n1.0\n11.486429 0.000000 0.000000\n0.000000 11.486429 0.000000\n0.000000 0.000000 11.486429\nAl S N O\n4 8 4 80\ndirect\n0.500000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.206182 0.793818 0.293818 S\n0.793818 0.293818 0.206182 S\n0.293818 0.206182 0.793818 S\n0.706182 0.706182 0.706182 S\n0.793818 0.206182 0.706182 S\n0.206182 0.706182 0.793818 S\n0.706182 0.793818 0.206182 S\n0.293818 0.293818 0.293818 S\n0.000000 0.000000 0.500000 N\n0.000000 0.500000 0.000000 N\n0.500000 0.000000 0.000000 N\n0.500000 0.500000 0.500000 N\n0.281419 0.718581 0.218581 O\n0.718581 0.218581 0.281419 O\n0.218581 0.281419 0.718581 O\n0.781419 0.781419 0.781419 O\n0.718581 0.281419 0.781419 O\n0.281419 0.781419 0.718581 O\n0.781419 0.718581 0.281419 O\n0.218581 0.218581 0.218581 O\n0.089882 0.802921 0.238205 O\n0.910118 0.302921 0.261795 O\n0.410118 0.197079 0.738205 O\n0.589882 0.697079 0.761795 O\n0.238205 0.089882 0.802921 O\n0.261795 0.910118 0.302921 O\n0.738205 0.410118 0.197079 O\n0.761795 0.589882 0.697079 O\n0.802921 0.238205 0.089882 O\n0.302921 0.261795 0.910118 O\n0.197079 0.738205 0.410118 O\n0.697079 0.761795 0.589882 O\n0.910118 0.197079 0.761795 O\n0.089882 0.697079 0.738205 O\n0.589882 0.802921 0.261795 O\n0.410118 0.302921 0.238205 O\n0.761795 0.910118 0.197079 O\n0.738205 0.089882 0.697079 O\n0.261795 0.589882 0.802921 O\n0.238205 0.410118 0.302921 O\n0.197079 0.761795 0.910118 O\n0.697079 0.738205 0.089882 O\n0.802921 0.261795 0.589882 O\n0.302921 0.238205 0.410118 O\n0.258406 0.513390 0.083574 O\n0.741594 0.013390 0.416426 O\n0.241594 0.486610 0.583574 O\n0.758406 0.986610 0.916426 O\n0.083574 0.258406 0.513390 O\n0.416426 0.741594 0.013390 O\n0.583574 0.241594 0.486610 O\n0.916426 0.758406 0.986610 O\n0.513390 0.083574 0.258406 O\n0.013390 0.416426 0.741594 O\n0.486610 0.583574 0.241594 O\n0.986610 0.916426 0.758406 O\n0.741594 0.486610 0.916426 O\n0.258406 0.986610 0.583574 O\n0.758406 0.513390 0.416426 O\n0.241594 0.013390 0.083574 O\n0.916426 0.741594 0.486610 O\n0.583574 0.258406 0.986610 O\n0.416426 0.758406 0.513390 O\n0.083574 0.241594 0.013390 O\n0.486610 0.916426 0.741594 O\n0.986610 0.583574 0.258406 O\n0.513390 0.416426 0.758406 O\n0.013390 0.083574 0.241594 O\n0.331733 0.480651 0.009125 O\n0.668267 0.980651 0.490875 O\n0.168267 0.519349 0.509125 O\n0.831733 0.019349 0.990875 O\n0.009125 0.331733 0.480651 O\n0.490875 0.668267 0.980651 O\n0.509125 0.168267 0.519349 O\n0.990875 0.831733 0.019349 O\n0.480651 0.009125 0.331733 O\n0.980651 0.490875 0.668267 O\n0.519349 0.509125 0.168267 O\n0.019349 0.990875 0.831733 O\n0.668267 0.519349 0.990875 O\n0.331733 0.019349 0.509125 O\n0.831733 0.480651 0.490875 O\n0.168267 0.980651 0.009125 O\n0.990875 0.668267 0.519349 O\n0.509125 0.331733 0.019349 O\n0.490875 0.831733 0.480651 O\n0.009125 0.168267 0.980651 O\n0.519349 0.990875 0.668267 O\n0.019349 0.509125 0.331733 O\n0.480651 0.490875 0.831733 O\n0.980651 0.009125 0.168267 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Al",
"S",
"N",
"O"
],
"chemical_system": "Al-N-O-S",
"density": 1.8631656546042012,
"density_atomic": 0.06334555355604148,
"volume": 1515.4970571860156,
"volume_molar": 9.506808958062454,
"formula_full": "Al4 S8 N4 O80",
"formula_reduced": "AlS2NO20",
"formula_anonymous": "ABC2D20",
"energy": -504.81735563000007,
"energy_per_atom": -5.258514121145834,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -491.93735563,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 64.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.879000Z",
"spacegroup": 205
},
{
"id": "mp-1178781",
"created_at": "2022-09-04T14:39:42.345670Z",
"structure_string": "Zn4 P6 O32\n1.0\n8.841498 0.000000 0.000000\n-4.060651 9.519861 0.000000\n-2.097583 -2.145823 10.160008\nZn P O\n4 6 32\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.234818 0.517888 0.948632 Zn\n0.765182 0.482112 0.051368 Zn\n0.515735 0.551633 0.202901 P\n0.484265 0.448367 0.797099 P\n0.268828 0.277615 0.233018 P\n0.731172 0.722385 0.766982 P\n0.960972 0.289115 0.077895 P\n0.039028 0.710885 0.922105 P\n0.415450 0.613732 0.113542 O\n0.584550 0.386268 0.886458 O\n0.531628 0.602328 0.347371 O\n0.468372 0.397672 0.652629 O\n0.311470 0.422608 0.822232 O\n0.688530 0.577392 0.177768 O\n0.404705 0.375916 0.162115 O\n0.595295 0.624084 0.837885 O\n0.206588 0.124954 0.162657 O\n0.793412 0.875046 0.837343 O\n0.345739 0.312570 0.379677 O\n0.654261 0.687430 0.620323 O\n0.116422 0.330054 0.209543 O\n0.883578 0.669946 0.790457 O\n0.035668 0.356639 0.970718 O\n0.964332 0.643361 0.029282 O\n0.839041 0.343364 0.122304 O\n0.160959 0.656636 0.877696 O\n0.874306 0.123697 0.032520 O\n0.125694 0.876303 0.967480 O\n0.754980 0.436985 0.470119 O\n0.245020 0.563015 0.529881 O\n0.137970 0.093064 0.875447 O\n0.862030 0.906936 0.124553 O\n0.918958 0.299077 0.640245 O\n0.081042 0.700923 0.359755 O\n0.465069 0.039889 0.001527 O\n0.534931 0.960111 0.998473 O\n0.737976 0.341270 0.381395 O\n0.262024 0.658730 0.618605 O\n0.009982 0.286842 0.570656 O\n0.990018 0.713158 0.429344 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Zn",
"P",
"O"
],
"chemical_system": "O-P-Zn",
"density": 1.8630528575955987,
"density_atomic": 0.04911326201906163,
"volume": 855.1661663951203,
"volume_molar": 12.261740541002373,
"formula_full": "Zn4 P6 O32",
"formula_reduced": "Zn2P3O16",
"formula_anonymous": "A2B3C16",
"energy": -251.21011697,
"energy_per_atom": -5.981193261190477,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.05811697,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.0200731,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.661000Z",
"spacegroup": 2
},
{
"id": "mp-555726",
"created_at": "2022-09-04T14:41:05.383665Z",
"structure_string": "Na4 Cl4 O12\n1.0\n7.239993 0.000000 0.000000\n0.000000 7.239993 0.000000\n0.000000 0.000000 7.239993\nNa Cl O\n4 4 12\ndirect\n0.081979 0.418021 0.581979 Na\n0.418021 0.581979 0.081979 Na\n0.918021 0.918021 0.918021 Na\n0.581979 0.081979 0.418021 Na\n0.266183 0.766183 0.733817 Cl\n0.766183 0.733817 0.266183 Cl\n0.733817 0.266183 0.766183 Cl\n0.233817 0.233817 0.233817 Cl\n0.250332 0.838905 0.928898 O\n0.428898 0.249668 0.161095 O\n0.749668 0.338906 0.571102 O\n0.928898 0.250332 0.838905 O\n0.071102 0.750332 0.661095 O\n0.838905 0.928898 0.250332 O\n0.338906 0.571102 0.749668 O\n0.750332 0.661095 0.071102 O\n0.661095 0.071102 0.750332 O\n0.571102 0.749668 0.338906 O\n0.161095 0.428898 0.249668 O\n0.249668 0.161095 0.428898 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Na",
"Cl",
"O"
],
"chemical_system": "Cl-Na-O",
"density": 1.8629597444483448,
"density_atomic": 0.05270059964244723,
"volume": 379.5023232314643,
"volume_molar": 11.42708204623448,
"formula_full": "Na4 Cl4 O12",
"formula_reduced": "NaClO3",
"formula_anonymous": "ABC3",
"energy": -93.04496278,
"energy_per_atom": -4.652248139,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.80096278000002,
"band_gap": 5.7061,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009456,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.395000Z",
"spacegroup": 198
},
{
"id": "mp-1239196",
"created_at": "2022-09-04T14:47:24.457839Z",
"structure_string": "Al4\n1.0\n-1.971178 1.971178 6.189698\n1.971178 -1.971178 6.189698\n1.971178 1.971178 -6.189698\nAl\n4\ndirect\n0.750000 0.250000 0.500000 Al\n0.250000 0.750000 0.500000 Al\n0.602999 0.602999 0.000000 Al\n0.397001 0.397001 0.000000 Al\n",
"nsites": 4,
"nelements": 1,
"elements": [
"Al"
],
"chemical_system": "Al",
"density": 1.8629219591315038,
"density_atomic": 0.04157946080458826,
"volume": 96.20134370666497,
"volume_molar": 14.483450827566914,
"formula_full": "Al4",
"formula_reduced": "Al",
"formula_anonymous": "A",
"energy": -13.77380119,
"energy_per_atom": -3.4434502975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.77380119,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003332,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.804000Z",
"spacegroup": 139
},
{
"id": "mp-569386",
"created_at": "2022-09-04T14:43:06.956945Z",
"structure_string": "P24 N8 Cl96\n1.0\n21.761794 0.000000 0.000000\n0.000000 12.172178 0.000000\n0.000000 4.200451 14.332423\nP N Cl\n24 8 96\ndirect\n0.707239 0.929037 0.129443 P\n0.470004 0.791833 0.666620 P\n0.775150 0.009398 0.953202 P\n0.036576 0.755071 0.657315 P\n0.716274 0.412762 0.064090 P\n0.283726 0.587238 0.935910 P\n0.724850 0.509398 0.453202 P\n0.970004 0.708167 0.833380 P\n0.470331 0.760571 0.284536 P\n0.529996 0.208167 0.333380 P\n0.463424 0.255071 0.157315 P\n0.529669 0.239429 0.715464 P\n0.275150 0.490602 0.546798 P\n0.207239 0.570963 0.370557 P\n0.224850 0.990602 0.046798 P\n0.783726 0.912762 0.564090 P\n0.963424 0.244929 0.342685 P\n0.029996 0.291833 0.166620 P\n0.792761 0.429037 0.629443 P\n0.970331 0.739429 0.215464 P\n0.216274 0.087238 0.435910 P\n0.536576 0.744929 0.842685 P\n0.029669 0.260571 0.784536 P\n0.292761 0.070963 0.870557 P\n0.015427 0.294245 0.269125 N\n0.240896 0.012390 0.940888 N\n0.484573 0.794245 0.769125 N\n0.515427 0.205755 0.230875 N\n0.759104 0.987610 0.059112 N\n0.259104 0.512390 0.440888 N\n0.984573 0.705755 0.730875 N\n0.740896 0.487610 0.559112 N\n0.409314 0.850776 0.352972 Cl\n0.450768 0.422288 0.130784 Cl\n0.783538 0.865769 0.915544 Cl\n0.695557 0.764838 0.137273 Cl\n0.455045 0.635599 0.656103 Cl\n0.532382 0.670892 0.214431 Cl\n0.223737 0.505147 0.858080 Cl\n0.796302 0.338764 0.014638 Cl\n0.536595 0.856580 0.576580 Cl\n0.296302 0.161236 0.485362 Cl\n0.723737 0.994853 0.641920 Cl\n0.617729 0.816658 0.803556 Cl\n0.893087 0.827920 0.254313 Cl\n0.950768 0.077712 0.369216 Cl\n0.451238 0.150428 0.677469 Cl\n0.709904 0.263340 0.183933 Cl\n0.125821 0.497405 0.401574 Cl\n0.960930 0.602368 0.346092 Cl\n0.395420 0.882896 0.621895 Cl\n0.544955 0.364401 0.343897 Cl\n0.354411 0.410015 0.573427 Cl\n0.804443 0.264838 0.637273 Cl\n0.843152 0.832904 0.485243 Cl\n0.790096 0.763340 0.683933 Cl\n0.854411 0.089985 0.926573 Cl\n0.485107 0.225291 0.038044 Cl\n0.863114 0.988269 0.612758 Cl\n0.363114 0.511731 0.887242 Cl\n0.382271 0.183342 0.196444 Cl\n0.981084 0.875770 0.086941 Cl\n0.963405 0.356580 0.076580 Cl\n0.590686 0.149224 0.647028 Cl\n0.636886 0.488269 0.112758 Cl\n0.514893 0.774709 0.961956 Cl\n0.229110 0.562289 0.244763 Cl\n0.304443 0.235162 0.862727 Cl\n0.014893 0.725291 0.538044 Cl\n0.723729 0.563457 0.943089 Cl\n0.276271 0.436543 0.056911 Cl\n0.467618 0.329108 0.785569 Cl\n0.276263 0.005147 0.358080 Cl\n0.776263 0.494853 0.141920 Cl\n0.967618 0.170892 0.714431 Cl\n0.036595 0.643420 0.923420 Cl\n0.776271 0.063457 0.443089 Cl\n0.374179 0.997405 0.901574 Cl\n0.117729 0.683342 0.696444 Cl\n0.909314 0.649224 0.147028 Cl\n0.213040 0.396713 0.631975 Cl\n0.286960 0.896713 0.131975 Cl\n0.716462 0.365769 0.415544 Cl\n0.548762 0.849572 0.322531 Cl\n0.290096 0.736660 0.816067 Cl\n0.039070 0.397632 0.653908 Cl\n0.216462 0.134231 0.084456 Cl\n0.223729 0.936543 0.556911 Cl\n0.343152 0.667096 0.014757 Cl\n0.951238 0.349572 0.822531 Cl\n0.481084 0.624230 0.413059 Cl\n0.106913 0.172080 0.745687 Cl\n0.270890 0.062289 0.744763 Cl\n0.549232 0.577712 0.869216 Cl\n0.713040 0.103287 0.868025 Cl\n0.195557 0.735162 0.362727 Cl\n0.625821 0.002595 0.098426 Cl\n0.729110 0.937711 0.255237 Cl\n0.145589 0.910015 0.073427 Cl\n0.786960 0.603287 0.368025 Cl\n0.048762 0.650428 0.177469 Cl\n0.090686 0.350776 0.852972 Cl\n0.604580 0.117104 0.378105 Cl\n0.645589 0.589985 0.426573 Cl\n0.209904 0.236660 0.316067 Cl\n0.203698 0.661236 0.985362 Cl\n0.882271 0.316658 0.303556 Cl\n0.283538 0.634231 0.584456 Cl\n0.136886 0.011731 0.387242 Cl\n0.895420 0.617104 0.878105 Cl\n0.656848 0.332904 0.985243 Cl\n0.044955 0.135599 0.156103 Cl\n0.985107 0.274709 0.461956 Cl\n0.874179 0.502595 0.598426 Cl\n0.018916 0.124230 0.913059 Cl\n0.156848 0.167096 0.514757 Cl\n0.032382 0.829108 0.285569 Cl\n0.770890 0.437711 0.755237 Cl\n0.955045 0.864401 0.843897 Cl\n0.539070 0.102368 0.846092 Cl\n0.518916 0.375770 0.586941 Cl\n0.104580 0.382896 0.121895 Cl\n0.463405 0.143420 0.423420 Cl\n0.460930 0.897632 0.153908 Cl\n0.606913 0.327920 0.754313 Cl\n0.393087 0.672080 0.245687 Cl\n0.049232 0.922288 0.630784 Cl\n0.703698 0.838764 0.514638 Cl\n",
"nsites": 128,
"nelements": 3,
"elements": [
"P",
"N",
"Cl"
],
"chemical_system": "Cl-N-P",
"density": 1.8627953527839658,
"density_atomic": 0.03371532596621772,
"volume": 3796.493028964163,
"volume_molar": 17.861730792797616,
"formula_full": "P24 N8 Cl96",
"formula_reduced": "P3NCl12",
"formula_anonymous": "AB3C12",
"energy": -511.2475067,
"energy_per_atom": -3.99412114609375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -449.4155067,
"band_gap": 1.7955,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014723,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.027000Z",
"spacegroup": 14
},
{
"id": "mp-556842",
"created_at": "2022-09-04T14:45:08.753215Z",
"structure_string": "Cu1 H12 N10 O8\n1.0\n6.695861 0.000000 0.000000\n-3.195705 6.779779 0.000000\n-2.726649 -2.304481 6.749343\nCu H N O\n1 12 10 8\ndirect\n0.000000 0.500000 0.000000 Cu\n0.954294 0.202882 0.741738 H\n0.729238 0.227918 0.115158 H\n0.978198 0.708713 0.761886 H\n0.843414 0.116006 0.013824 H\n0.165188 0.428927 0.749819 H\n0.045706 0.797118 0.258262 H\n0.021802 0.291287 0.238114 H\n0.270762 0.772082 0.884842 H\n0.834812 0.571073 0.250181 H\n0.235422 0.328882 0.929172 H\n0.156586 0.883994 0.986176 H\n0.764578 0.671118 0.070828 H\n0.098710 0.349019 0.834969 N\n0.404720 0.185833 0.597457 N\n0.901290 0.650981 0.165031 N\n0.885317 0.255156 0.100349 N\n0.335543 0.128515 0.395160 N\n0.664457 0.871485 0.604840 N\n0.595280 0.814167 0.402543 N\n0.114683 0.744844 0.899651 N\n0.500340 0.744310 0.662281 N\n0.499660 0.255690 0.337719 N\n0.412510 0.205062 0.150452 O\n0.716382 0.397456 0.449745 O\n0.447023 0.632159 0.287168 O\n0.552977 0.367841 0.712832 O\n0.283618 0.602544 0.550255 O\n0.710610 0.962287 0.352721 O\n0.587490 0.794938 0.849548 O\n0.289390 0.037713 0.647279 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
"Cu",
"H",
"N",
"O"
],
"chemical_system": "Cu-H-N-O",
"density": 1.8627285046506907,
"density_atomic": 0.10117616817640823,
"volume": 306.39626464158215,
"volume_molar": 5.952133658096189,
"formula_full": "Cu1 H12 N10 O8",
"formula_reduced": "CuH12(N5O4)2",
"formula_anonymous": "AB8C10D12",
"energy": -180.98988837,
"energy_per_atom": -5.838383495806451,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.49388837,
"band_gap": 0.4609999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9757698,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.318000Z",
"spacegroup": 2
},
{
"id": "mp-561324",
"created_at": "2022-09-04T14:42:04.119644Z",
"structure_string": "V8 P16 N8 Cl80 O8\n1.0\n10.406504 0.000000 0.000000\n0.000000 16.448364 0.000000\n0.000000 0.000000 20.726389\nV P N Cl O\n8 16 8 80 8\ndirect\n0.797761 0.583301 0.369684 V\n0.702239 0.083301 0.369684 V\n0.797761 0.916699 0.869684 V\n0.297761 0.916699 0.630316 V\n0.702239 0.416699 0.869684 V\n0.202239 0.416699 0.630316 V\n0.202239 0.083301 0.130316 V\n0.297761 0.583301 0.130316 V\n0.658447 0.646872 0.654649 P\n0.158447 0.853128 0.345351 P\n0.193384 0.279631 0.905255 P\n0.806616 0.779631 0.594745 P\n0.841553 0.146872 0.654649 P\n0.806616 0.720369 0.094745 P\n0.158447 0.646872 0.845351 P\n0.341553 0.353128 0.345351 P\n0.193384 0.220369 0.405255 P\n0.658447 0.853128 0.154649 P\n0.306616 0.720369 0.405255 P\n0.306616 0.779631 0.905255 P\n0.693384 0.220369 0.094745 P\n0.841553 0.353128 0.154649 P\n0.693384 0.279631 0.594745 P\n0.341553 0.146872 0.845351 P\n0.192953 0.719595 0.891129 N\n0.807047 0.219595 0.608871 N\n0.807047 0.280405 0.108871 N\n0.307047 0.219595 0.891129 N\n0.692953 0.780405 0.108871 N\n0.692953 0.719595 0.608871 N\n0.307047 0.280405 0.391129 N\n0.192953 0.780405 0.391129 N\n0.375419 0.664975 0.327302 Cl\n0.624581 0.164975 0.172698 Cl\n0.373374 0.182045 0.755166 Cl\n0.994452 0.599193 0.320657 Cl\n0.793810 0.778848 0.881137 Cl\n0.165506 0.576318 0.042134 Cl\n0.793810 0.721152 0.381137 Cl\n0.126626 0.682045 0.755166 Cl\n0.124581 0.335025 0.827302 Cl\n0.494452 0.900807 0.679343 Cl\n0.165506 0.923682 0.542134 Cl\n0.498767 0.092924 0.876271 Cl\n0.834494 0.076318 0.457866 Cl\n0.998767 0.407076 0.123729 Cl\n0.747877 0.635295 0.034455 Cl\n0.206190 0.221152 0.118863 Cl\n0.005548 0.099193 0.179343 Cl\n0.126626 0.817955 0.255166 Cl\n0.252123 0.135295 0.465545 Cl\n0.368694 0.043820 0.601108 Cl\n0.834494 0.423682 0.957866 Cl\n0.631306 0.956180 0.398892 Cl\n0.994452 0.900807 0.820657 Cl\n0.875419 0.664975 0.172698 Cl\n0.001233 0.907076 0.376271 Cl\n0.252123 0.364705 0.965545 Cl\n0.955513 0.774632 0.053744 Cl\n0.626626 0.682045 0.744834 Cl\n0.752123 0.364705 0.534455 Cl\n0.498767 0.407076 0.376271 Cl\n0.868694 0.456180 0.398892 Cl\n0.544487 0.274632 0.053744 Cl\n0.334494 0.423682 0.542134 Cl\n0.001233 0.592924 0.876271 Cl\n0.205987 0.061984 0.839699 Cl\n0.706190 0.278848 0.881137 Cl\n0.505548 0.400807 0.820657 Cl\n0.373374 0.317955 0.255166 Cl\n0.873374 0.317955 0.244834 Cl\n0.955513 0.725368 0.553744 Cl\n0.294013 0.938016 0.339699 Cl\n0.247877 0.864705 0.965545 Cl\n0.334494 0.076318 0.042134 Cl\n0.455513 0.774632 0.446256 Cl\n0.375419 0.835025 0.827302 Cl\n0.794013 0.561984 0.660301 Cl\n0.293810 0.778848 0.618863 Cl\n0.005548 0.400807 0.679343 Cl\n0.044487 0.274632 0.446256 Cl\n0.505548 0.099193 0.320657 Cl\n0.626626 0.817955 0.244834 Cl\n0.044487 0.225368 0.946256 Cl\n0.131306 0.956180 0.101108 Cl\n0.544487 0.225368 0.553744 Cl\n0.875419 0.835025 0.672698 Cl\n0.706190 0.221152 0.381137 Cl\n0.631306 0.543820 0.898892 Cl\n0.206190 0.278848 0.618863 Cl\n0.705987 0.438016 0.160301 Cl\n0.624581 0.335025 0.672698 Cl\n0.998767 0.092924 0.623729 Cl\n0.494452 0.599193 0.179343 Cl\n0.665506 0.923682 0.957866 Cl\n0.752123 0.135295 0.034455 Cl\n0.794013 0.938016 0.160301 Cl\n0.747877 0.864705 0.534455 Cl\n0.501233 0.592924 0.623729 Cl\n0.124581 0.164975 0.327302 Cl\n0.705987 0.061984 0.660301 Cl\n0.294013 0.561984 0.839699 Cl\n0.873374 0.182045 0.744834 Cl\n0.131306 0.543820 0.601108 Cl\n0.293810 0.721152 0.118863 Cl\n0.205987 0.438016 0.339699 Cl\n0.455513 0.725368 0.946256 Cl\n0.868694 0.043820 0.898892 Cl\n0.665506 0.576318 0.457866 Cl\n0.501233 0.907076 0.123729 Cl\n0.368694 0.456180 0.101108 Cl\n0.247877 0.635295 0.465545 Cl\n0.702882 0.566299 0.310268 O\n0.797118 0.433701 0.810268 O\n0.297118 0.433701 0.689732 O\n0.202882 0.566299 0.189732 O\n0.297118 0.066299 0.189732 O\n0.797118 0.066299 0.310268 O\n0.202882 0.933701 0.689732 O\n0.702882 0.933701 0.810268 O\n",
"nsites": 120,
"nelements": 5,
"elements": [
"V",
"P",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-N-O-P-V",
"density": 1.862582819344731,
"density_atomic": 0.03382439500320017,
"volume": 3547.7352954471658,
"volume_molar": 17.80413444033585,
"formula_full": "V8 P16 N8 Cl80 O8",
"formula_reduced": "VP2NCl10O",
"formula_anonymous": "ABCD2E10",
"energy": -565.669271,
"energy_per_atom": -4.713910591666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -494.565271,
"band_gap": 1.6309,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1954204,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.578000Z",
"spacegroup": 61
},
{
"id": "mp-1026832",
"created_at": "2022-09-04T14:47:07.002870Z",
"structure_string": "K1 Mg14 Cr1\n1.0\n6.488462 -0.019809 0.000000\n-3.261386 5.648885 0.000000\n0.000000 0.000000 10.510894\nK Mg Cr\n1 14 1\ndirect\n0.166313 0.333156 0.125000 K\n0.167901 0.333950 0.625000 Mg\n0.166557 0.833278 0.625000 Mg\n0.664807 0.329846 0.125000 Mg\n0.666507 0.334149 0.625000 Mg\n0.664807 0.834961 0.125000 Mg\n0.666507 0.832357 0.625000 Mg\n0.335406 0.158413 0.382218 Mg\n0.335406 0.158413 0.867782 Mg\n0.335406 0.676994 0.382218 Mg\n0.335406 0.676994 0.867782 Mg\n0.825124 0.162563 0.387627 Mg\n0.825124 0.162563 0.862373 Mg\n0.837570 0.668785 0.368094 Mg\n0.837570 0.668785 0.881906 Mg\n0.169590 0.834795 0.125000 Cr\n",
"nsites": 16,
"nelements": 3,
"elements": [
"K",
"Mg",
"Cr"
],
"chemical_system": "Cr-K-Mg",
"density": 1.862582065583625,
"density_atomic": 0.0416046623406935,
"volume": 384.5722834854114,
"volume_molar": 14.474677647148567,
"formula_full": "K1 Mg14 Cr1",
"formula_reduced": "KMg14Cr",
"formula_anonymous": "ABC14",
"energy": -30.2403827,
"energy_per_atom": -1.89002391875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.2403827,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0726935,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.653000Z",
"spacegroup": 38
}
]
}